2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid

C14H19FO3 — CID 61130269

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
SMILESCOc1ccc(CC(CC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H19FO3/c1-9(2)6-11(14(16)17)7-10-4-5-13(18-3)12(15)8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,17)
InChIKeyWBDCTBCVJLAGAB-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.12
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid

2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid (PubChem CID 61130269) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
PubChem CID61130269
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
SMILESCOc1ccc(CC(CC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H19FO3/c1-9(2)6-11(14(16)17)7-10-4-5-13(18-3)12(15)8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,17)
InChIKeyWBDCTBCVJLAGAB-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
(2R)-2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-methylpropanamide
CID 124512316
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 65096529
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
CID 43332376
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one
CID 116597896
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid (CID 61130269) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid is COc1ccc(CC(CC(C)C)C(=O)O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
The InChIKey is WBDCTBCVJLAGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(2)6-11(14(16)17)7-10-4-5-13(18-3)12(15)8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid?
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid has a molecular weight of 254.30 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 61130269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).