3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid

C15H13FO3 — CID 113435752

IUPAC3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
SMILESCc1cccc(OCc2cccc(C(=O)O)c2)c1F
InChIInChI=1S/C15H13FO3/c1-10-4-2-7-13(14(10)16)19-9-11-5-3-6-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyPWFAPUZSXKKAIY-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.41
Rot. Bonds4

About 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid

3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid (PubChem CID 113435752) has the molecular formula C15H13FO3 and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
PubChem CID113435752
Molecular FormulaC15H13FO3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Name3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
SMILESCc1cccc(OCc2cccc(C(=O)O)c2)c1F
InChIInChI=1S/C15H13FO3/c1-10-4-2-7-13(14(10)16)19-9-11-5-3-6-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyPWFAPUZSXKKAIY-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid
CID 155154133
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid (CID 113435752) is 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid is Cc1cccc(OCc2cccc(C(=O)O)c2)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid?
The InChIKey is PWFAPUZSXKKAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3/c1-10-4-2-7-13(14(10)16)19-9-11-5-3-6-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid?
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid has a molecular weight of 260.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 113435752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).