4,4,4-trifluoro-2-(4-fluorophenyl)-3-oxobutanenitrile hydrate

4,4,4-trifluoro-2-(4-fluorophenyl)-3-oxobutanenitrile hydrate

CAS: 2331260-23-0

Formula: C10H7F4NO2

SMILES: O.FC1=CC=C(C=C1)C(C#N)C(=O)C(F)(F)F

IUPAC: 4,4,4-trifluoro-2-(4-fluorophenyl)-3-oxobutanenitrile hydrate

InChI: InChI=1/C10H5F4NO.H2O/c11-7-3-1-6(2-4-7)8(5-15)9(16)10(12,13)14;/h1-4,8H;1H2

Composition: C (48.21%), H (2.83%), F (30.50%), N (5.62%), O (12.84%)

Molar Mass: 249.165

Atom Count: 24

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	249.041291121
Formal Charge	0
FSP3	0.2
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	VUGXCYYDAUBLDM-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.41
Topological Polar Surface Area	40.86
Polarizability	16.92
Ring Count	1
Rotatable Bond Count	3

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