3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid

C9H9FO3 — CID 176697364

IUPAC3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1CO
InChIInChI=1S/C9H9FO3/c1-5-2-6(9(12)13)3-8(10)7(5)4-11/h2-3,11H,4H2,1H3,(H,12,13)
InChIKeyHMXGNNSDCOJJBH-UHFFFAOYSA-N
MW184.17 g/mol
LogP1.32
Rot. Bonds2

About 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid

3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid (PubChem CID 176697364) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
PubChem CID176697364
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1CO
InChIInChI=1S/C9H9FO3/c1-5-2-6(9(12)13)3-8(10)7(5)4-11/h2-3,11H,4H2,1H3,(H,12,13)
InChIKeyHMXGNNSDCOJJBH-UHFFFAOYSA-N
XLogP1.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219313
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid
CID 166278015
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid?
The IUPAC name of 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid (CID 176697364) is 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid?
The canonical SMILES for 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(F)c1CO.
What is the InChIKey of 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid?
The InChIKey is HMXGNNSDCOJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-5-2-6(9(12)13)3-8(10)7(5)4-11/h2-3,11H,4H2,1H3,(H,12,13).
What are the key properties of 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid?
3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid has a molecular weight of 184.17 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid is sourced from PubChem (CID 176697364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).