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853784-21-1

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Basic Information
CAS No.: 853784-21-1
Name: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine
Molecular Structure:
Molecular Structure of 853784-21-1 (3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine)
Formula: C7H8F3N3
Molecular Weight: 191.15
Synonyms: 3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine;MolPort-006-727-908;
Density: 1.392 g/cm3
Boiling Point: 281.834 °C at 760 mmHg
Flash Point: 124.249 °C
PSA: 40.71000
LogP: 1.40300
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Specification

The 1H-Pyrazolo[3,4-c]pyridine,4,5,6,7-tetrahydro-3-(trifluoromethyl)- has the CAS registry number 853784-21-1. This chemical's molecular formula is C7H8F3N3 and molecular weight is 191.15. What's more, its IUPAC name is 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine.

Physical properties of 1H-Pyrazolo[3,4-c]pyridine,4,5,6,7-tetrahydro-3-(trifluoromethyl)- are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.172; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 12.648; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 40.71 Å2; (12)Index of Refraction: 1.484; (13)Molar Refractivity: 39.28 cm3; (14)Molar Volume: 137.352 cm3; (15) Polarizability: 15.572×10-24cm3; (16)Surface Tension: 36.354 dyne/cm; (17)Density: 1.392 g/cm3; (18)Flash Point: 124.249 °C; (19)Enthalpy of Vaporization: 52.066 kJ/mol; (20)Boiling Point: 281.834 °C at 760 mmHg; (21)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNCC2=C1C(=NN2)C(F)(F)F
(2)InChI: InChI=1S/C7H8F3N3/c8-7(9,10)6-4-1-2-11-3-5(4)12-13-6/h11H,1-3H2,(H,12,13)
(3)InChIKey: USWUQQKHXVZMAO-UHFFFAOYSA-N