4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzonitrile

4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzonitrile

CAS: 193954-48-2

Formula: C9H6F3NO2

SMILES: OC(O)(C1=CC=C(C=C1)C#N)C(F)(F)F

IUPAC: 4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzonitrile

InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(14,15)7-3-1-6(5-13)2-4-7/h1-4,14-15H

Composition: C (49.78%), H (2.79%), F (26.25%), N (6.45%), O (14.74%)

Molar Mass: 217.147

Atom Count: 21

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	217.035062926
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	MPZWKKOEOIBWPL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.18
Topological Polar Surface Area	64.25
Polarizability	16.6
Ring Count	1
Rotatable Bond Count	2

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