2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid

C15H11F3O2 — CID 67541759

IUPAC2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H11F3O2/c1-9-11(14(19)20)7-8-12(13(9)15(16,17)18)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)
InChIKeyYKAUFTIQDALBGV-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.38
Rot. Bonds2

About 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid

2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid (PubChem CID 67541759) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
PubChem CID67541759
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H11F3O2/c1-9-11(14(19)20)7-8-12(13(9)15(16,17)18)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)
InChIKeyYKAUFTIQDALBGV-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-methyl-3,4-diphenylbenzoic acid
CID 118554966
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid
CID 174997569
3,5-diphenyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzoic acid
CID 23018914
2-hydroxy-3-methyl-4-(2-phenylphenyl)benzoic acid
CID 19102967
2,3-dimethylterephthalic acid
CID 158313107
4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
CID 69217251
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470
2-methyl-3-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 67159928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid (CID 67541759) is 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid is Cc1c(C(=O)O)ccc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid?
The InChIKey is YKAUFTIQDALBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-9-11(14(19)20)7-8-12(13(9)15(16,17)18)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20).
What are the key properties of 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid?
2-methyl-4-phenyl-3-(trifluoromethyl)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 2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).