2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

CAS: 13544-06-4

Formula: C9H5F3N2O2

SMILES: [O-][N+](=O)C1=CC(=CC=C1CC#N)C(F)(F)F

IUPAC: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2

Composition: C (46.97%), H (2.19%), F (24.76%), N (12.17%), O (13.90%)

Molar Mass: 230.146

Atom Count: 21

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	230.030311898
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	CSRSFUABKGQLSY-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.64
Topological Polar Surface Area	66.93
Polarizability	17.15
Ring Count	1
Rotatable Bond Count	3

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