4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid

C13H18FNO2 — CID 115220897

IUPAC4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
SMILESCC(CCNCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-10(13(16)17)5-7-15-8-6-11-3-2-4-12(14)9-11/h2-4,9-10,15H,5-8H2,1H3,(H,16,17)
InChIKeyDYXICTRHCHDWKB-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.07
Rot. Bonds7

About 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid

4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid (PubChem CID 115220897) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
PubChem CID115220897
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
SMILESCC(CCNCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-10(13(16)17)5-7-15-8-6-11-3-2-4-12(14)9-11/h2-4,9-10,15H,5-8H2,1H3,(H,16,17)
InChIKeyDYXICTRHCHDWKB-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'}

Analyze 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220862
N-[2-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83157209
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
N-[2-[2-(3-fluorophenyl)ethylamino]ethyl]acetamide
CID 103605841
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
CID 81093421
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
CID 115241834
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid (CID 115220897) is 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid is CC(CCNCCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The InChIKey is DYXICTRHCHDWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(13(16)17)5-7-15-8-6-11-3-2-4-12(14)9-11/h2-4,9-10,15H,5-8H2,1H3,(H,16,17).
What are the key properties of 4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid?
4-[2-(3-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-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).