3-methoxy-5-(trifluoromethyl)benzoic acid

3-methoxy-5-(trifluoromethyl)benzoic acid

CAS: 53985-48-1

Formula: C9H7F3O3

SMILES: COC1=CC(=CC(=C1)C(F)(F)F)C(O)=O

IUPAC: 3-methoxy-5-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)

Composition: C (49.10%), H (3.21%), F (25.89%), O (21.80%)

Molar Mass: 220.147

Atom Count: 22

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	220.034728574
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	VAQSHRZOMRFBCX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	45.75
Topological Polar Surface Area	46.53
Polarizability	16.59
Ring Count	1
Rotatable Bond Count	3

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