3-fluoro-2-formyl-6-methylbenzoic acid

C9H7FO3 — CID 170904709

IUPAC3-fluoro-2-formyl-6-methylbenzoic acid
SMILESCc1ccc(F)c(C=O)c1C(=O)O
InChIInChI=1S/C9H7FO3/c1-5-2-3-7(10)6(4-11)8(5)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyOVYHRWJOEAVVPW-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.64
Rot. Bonds2

About 3-fluoro-2-formyl-6-methylbenzoic acid

3-fluoro-2-formyl-6-methylbenzoic acid (PubChem CID 170904709) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is 3-fluoro-2-formyl-6-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-formyl-6-methylbenzoic acid
PubChem CID170904709
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Name3-fluoro-2-formyl-6-methylbenzoic acid
SMILESCc1ccc(F)c(C=O)c1C(=O)O
InChIInChI=1S/C9H7FO3/c1-5-2-3-7(10)6(4-11)8(5)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyOVYHRWJOEAVVPW-UHFFFAOYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-fluoro-2-formyl-6-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-formyl-6-methylbenzoic acid?
The IUPAC name of 3-fluoro-2-formyl-6-methylbenzoic acid (CID 170904709) is 3-fluoro-2-formyl-6-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-2-formyl-6-methylbenzoic acid?
The canonical SMILES for 3-fluoro-2-formyl-6-methylbenzoic acid is Cc1ccc(F)c(C=O)c1C(=O)O.
What is the InChIKey of 3-fluoro-2-formyl-6-methylbenzoic acid?
The InChIKey is OVYHRWJOEAVVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-5-2-3-7(10)6(4-11)8(5)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 3-fluoro-2-formyl-6-methylbenzoic acid?
3-fluoro-2-formyl-6-methylbenzoic acid has a molecular weight of 182.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-formyl-6-methylbenzoic acid is sourced from PubChem (CID 170904709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).