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

C10H11ClFNO2 — CID 117335337

IUPAC3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CN)C(=O)O)c(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c1-5-2-3-6(8(11)9(5)12)7(4-13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyDQMCSFMRQWRKTD-UHFFFAOYSA-N
MW231.65 g/mol
LogP1.91
Rot. Bonds3

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

3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid (PubChem CID 117335337) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
PubChem CID117335337
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CN)C(=O)O)c(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c1-5-2-3-6(8(11)9(5)12)7(4-13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyDQMCSFMRQWRKTD-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

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Related Compounds

3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
CID 84794960
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid (CID 117335337) is 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid is Cc1ccc(C(CN)C(=O)O)c(Cl)c1F.
What is the InChIKey of 3-amino-2-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid?
The InChIKey is DQMCSFMRQWRKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-5-2-3-6(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-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid?
3-amino-2-(2-chloro-3-fluoro-4-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-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid is sourced from PubChem (CID 117335337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).