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

C15H11F3O2 — CID 68949773

IUPAC3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H11F3O2/c1-9-7-12(15(16,17)18)5-6-13(9)10-3-2-4-11(8-10)14(19)20/h2-8H,1H3,(H,19,20)
InChIKeyKURCLYTUKIQMEJ-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.38
Rot. Bonds2

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

3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 68949773) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID68949773
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H11F3O2/c1-9-7-12(15(16,17)18)5-6-13(9)10-3-2-4-11(8-10)14(19)20/h2-8H,1H3,(H,19,20)
InChIKeyKURCLYTUKIQMEJ-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-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
1-[4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 102755531
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
CID 67930218
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 167962152
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid (CID 68949773) is 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid is Cc1cc(C(F)(F)F)ccc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is KURCLYTUKIQMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-9-7-12(15(16,17)18)5-6-13(9)10-3-2-4-11(8-10)14(19)20/h2-8H,1H3,(H,19,20).
What are the key properties of 3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
3-[2-methyl-4-(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-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 68949773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).