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

C12H16FNO2 — CID 43538395

IUPAC3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(12(15)16)8-14-7-6-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyCCFQJVRJNDQGAX-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.68
Rot. Bonds6

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

3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid (PubChem CID 43538395) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
PubChem CID43538395
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(12(15)16)8-14-7-6-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyCCFQJVRJNDQGAX-UHFFFAOYSA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic 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
2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
CID 115219521
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
1-[2-(4-fluorophenyl)ethylamino]butan-2-ol
CID 60886872
N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202719
2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 115219571
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
CID 122038156
1-[2-(4-fluorophenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 60632265
N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid (CID 43538395) is 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid is CC(CNCCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
The InChIKey is CCFQJVRJNDQGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9(12(15)16)8-14-7-6-10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 43538395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).