4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid

C16H15FO3 — CID 106698232

IUPAC4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCc1cc(C)cc(OCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H15FO3/c1-10-5-11(2)7-13(6-10)20-9-12-3-4-14(16(18)19)15(17)8-12/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyFXEORPHTFDAYHX-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.72
Rot. Bonds4

About 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid

4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 106698232) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
PubChem CID106698232
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCc1cc(C)cc(OCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H15FO3/c1-10-5-11(2)7-13(6-10)20-9-12-3-4-14(16(18)19)15(17)8-12/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyFXEORPHTFDAYHX-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
1-chloro-4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzene
CID 107888358
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075
2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
CID 158646614
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
4-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzoic acid
CID 106698444
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid (CID 106698232) is 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid is Cc1cc(C)cc(OCc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is FXEORPHTFDAYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c1-10-5-11(2)7-13(6-10)20-9-12-3-4-14(16(18)19)15(17)8-12/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 274.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).