2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid

C12H15FO3 — CID 104792787

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1cccc(OC)c1F)C(=O)O
InChIInChI=1S/C12H15FO3/c1-3-8(12(14)15)7-9-5-4-6-10(16-2)11(9)13/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyHHADGMCOVYOBSD-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.49
Rot. Bonds5

About 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid

2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid (PubChem CID 104792787) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
PubChem CID104792787
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1cccc(OC)c1F)C(=O)O
InChIInChI=1S/C12H15FO3/c1-3-8(12(14)15)7-9-5-4-6-10(16-2)11(9)13/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyHHADGMCOVYOBSD-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid
CID 169488668
6-(2-fluoro-3-methoxyphenyl)hexan-3-ol
CID 104795145
1,1,1-trifluoro-3-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 104793601
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
1-(2-ethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035625
1-cyclopropyl-3-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 103456969
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid (CID 104792787) is 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid is CCC(Cc1cccc(OC)c1F)C(=O)O.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
The InChIKey is HHADGMCOVYOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-8(12(14)15)7-9-5-4-6-10(16-2)11(9)13/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 104792787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).