4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid

C13H18FNO2 — CID 115220862

IUPAC4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
SMILESCC(CCNCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-10(13(16)17)6-8-15-9-7-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3,(H,16,17)
InChIKeyWVEQTKWZIHEFBI-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.07
Rot. Bonds7

About 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid

4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid (PubChem CID 115220862) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
PubChem CID115220862
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
SMILESCC(CCNCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-10(13(16)17)6-8-15-9-7-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3,(H,16,17)
InChIKeyWVEQTKWZIHEFBI-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
CID 122038156
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 115220894
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
[2-(4-fluorophenyl)ethylamino]methanol
CID 69360802
N-benzyl-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 109000424

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid (CID 115220862) is 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid is CC(CCNCCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The InChIKey is WVEQTKWZIHEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(13(16)17)6-8-15-9-7-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid?
4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).