4-(2,2,2-trifluoroacetyl)benzonitrile

4-(2,2,2-trifluoroacetyl)benzonitrile

CAS: 23516-85-0

Formula: C9H4F3NO

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

IUPAC: 4-(2,2,2-trifluoroacetyl)benzonitrile

InChI: InChI=1S/C9H4F3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4H

Composition: C (54.29%), H (2.02%), F (28.62%), N (7.03%), O (8.03%)

Molar Mass: 199.132

Atom Count: 18

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	199.024498242
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	NBHZKHMJVZRCIY-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	43.19
Topological Polar Surface Area	40.86
Polarizability	15.34
Ring Count	1
Rotatable Bond Count	2

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