3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid

C11H14FNO3 — CID 43538671

IUPAC3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1ccc(NCC(C)C(=O)O)cc1F
InChIInChI=1S/C11H14FNO3/c1-7(11(14)15)6-13-8-3-4-10(16-2)9(12)5-8/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyAVFZIDPKTPDQAF-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.97
Rot. Bonds5

About 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid

3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid (PubChem CID 43538671) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
PubChem CID43538671
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1ccc(NCC(C)C(=O)O)cc1F
InChIInChI=1S/C11H14FNO3/c1-7(11(14)15)6-13-8-3-4-10(16-2)9(12)5-8/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyAVFZIDPKTPDQAF-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
CID 115164433
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838
N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660
3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202281
3-(ethylamino)-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 55122876
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyanilino)ethanol
CID 60909290
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid (CID 43538671) is 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid is COc1ccc(NCC(C)C(=O)O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid?
The InChIKey is AVFZIDPKTPDQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7(11(14)15)6-13-8-3-4-10(16-2)9(12)5-8/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid?
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid is sourced from PubChem (CID 43538671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).