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

C15H11F3O2 — CID 53227606

IUPAC2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3O2/c1-9-12(6-3-7-13(9)14(19)20)10-4-2-5-11(8-10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyDVFIDFNFHJATNQ-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.38
Rot. Bonds2

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

2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 53227606) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID53227606
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3O2/c1-9-12(6-3-7-13(9)14(19)20)10-4-2-5-11(8-10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyDVFIDFNFHJATNQ-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

3-(3-hydroxyphenyl)-2-methylbenzoic acid
CID 53224960
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 173180452
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid (CID 53227606) is 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is DVFIDFNFHJATNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-9-12(6-3-7-13(9)14(19)20)10-4-2-5-11(8-10)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid?
2-methyl-3-[3-(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 2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 53227606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).