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

C16H13F3O3 — CID 167962152

IUPAC4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc(C(=O)O)ccc1CO
InChIInChI=1S/C16H13F3O3/c1-9-6-12(16(17,18)19)4-5-13(9)14-7-10(15(21)22)2-3-11(14)8-20/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyOAEDWLNTMIETBI-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.87
Rot. Bonds3

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

4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 167962152) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID167962152
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc(C(=O)O)ccc1CO
InChIInChI=1S/C16H13F3O3/c1-9-6-12(16(17,18)19)4-5-13(9)14-7-10(15(21)22)2-3-11(14)8-20/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyOAEDWLNTMIETBI-UHFFFAOYSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
1-[4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 102755531
[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 172649051
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
CID 87430681
sodium;hydride;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid
CID 173079346
sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
CID 67535329
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid (CID 167962152) is 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid is Cc1cc(C(F)(F)F)ccc1-c1cc(C(=O)O)ccc1CO.
What is the InChIKey of 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is OAEDWLNTMIETBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-9-6-12(16(17,18)19)4-5-13(9)14-7-10(15(21)22)2-3-11(14)8-20/h2-7,20H,8H2,1H3,(H,21,22).
What are the key properties of 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid?
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 310.27 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 167962152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).