3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid

C15H11F3O2 — CID 67230455

IUPAC3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cccc(C(=O)O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3O2/c1-9-5-4-7-11(14(19)20)13(9)10-6-2-3-8-12(10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeySCAKZZVPBXKCED-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.38
Rot. Bonds2

About 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid

3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 67230455) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID67230455
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cccc(C(=O)O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3O2/c1-9-5-4-7-11(14(19)20)13(9)10-6-2-3-8-12(10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeySCAKZZVPBXKCED-UHFFFAOYSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072
2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
CID 68554769
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
3-chloro-2-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134630863
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
5-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 175474580
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
CID 70495321
2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151330375

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid (CID 67230455) is 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid is Cc1cccc(C(=O)O)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is SCAKZZVPBXKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-9-5-4-7-11(14(19)20)13(9)10-6-2-3-8-12(10)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid?
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 280.25 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 67230455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).