2,4-bis(trifluoromethyl)benzoic acid

2,4-bis(trifluoromethyl)benzoic acid

CAS: 32890-87-2

Formula: C9H4F6O2

SMILES: OC(=O)C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F

IUPAC: 2,4-bis(trifluoromethyl)benzoic acid

InChI: InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-3H,(H,16,17)

Composition: C (41.88%), H (1.56%), F (44.16%), O (12.40%)

Molar Mass: 258.119

Atom Count: 21

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	258.011548347
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	JTOIZLCQNWWDCN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.26
Topological Polar Surface Area	37.3
Polarizability	15.78
Ring Count	1
Rotatable Bond Count	3

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