3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid

C10H11ClFNO2 — CID 84695104

IUPAC3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
SMILESCc1cc(C(CN)C(=O)O)cc(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c1-5-2-6(3-8(11)9(5)12)7(4-13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyUQOZEEWFKLOVNN-UHFFFAOYSA-N
MW231.65 g/mol
LogP1.91
Rot. Bonds3

About 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid

3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid (PubChem CID 84695104) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
PubChem CID84695104
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
SMILESCc1cc(C(CN)C(=O)O)cc(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c1-5-2-6(3-8(11)9(5)12)7(4-13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyUQOZEEWFKLOVNN-UHFFFAOYSA-N
XLogP1.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic 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

3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
2-amino-1-(3-chloro-4-fluoro-5-methylphenyl)ethanol
CID 84671959
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
CID 117335337
3-amino-2-(3-hydroxy-4,5-dimethylphenyl)propanoic acid
CID 117298581
(1R)-3-amino-1-(3-chloro-4-fluoro-5-methylphenyl)propan-1-ol
CID 90212502
3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117387277
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026
3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
CID 117413939
3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid (CID 84695104) is 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid is Cc1cc(C(CN)C(=O)O)cc(Cl)c1F.
What is the InChIKey of 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid?
The InChIKey is UQOZEEWFKLOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-5-2-6(3-8(11)9(5)12)7(4-13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid?
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid has a molecular weight of 231.65 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid is sourced from PubChem (CID 84695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).