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

C10H11ClFNO2 — CID 84794960

IUPAC3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
SMILESCc1c(C(CN)C(=O)O)ccc(F)c1Cl
InChIInChI=1S/C10H11ClFNO2/c1-5-6(7(4-13)10(14)15)2-3-8(12)9(5)11/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyXUXUAJYAEPJLEG-UHFFFAOYSA-N
MW231.65 g/mol
LogP1.91
Rot. Bonds3

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

3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid (PubChem CID 84794960) 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-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
PubChem CID84794960
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
SMILESCc1c(C(CN)C(=O)O)ccc(F)c1Cl
InChIInChI=1S/C10H11ClFNO2/c1-5-6(7(4-13)10(14)15)2-3-8(12)9(5)11/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyXUXUAJYAEPJLEG-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-(2-chloro-3-fluoro-4-methylphenyl)propanoic acid
CID 117335337
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CID 84809577
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
CID 117477821
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776741
3-(3-chloro-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
CID 84802311
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316
4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane
CID 143607316
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid (CID 84794960) is 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid is Cc1c(C(CN)C(=O)O)ccc(F)c1Cl.
What is the InChIKey of 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid?
The InChIKey is XUXUAJYAEPJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-5-6(7(4-13)10(14)15)2-3-8(12)9(5)11/h2-3,7H,4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid?
3-amino-2-(3-chloro-4-fluoro-2-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-2-methylphenyl)propanoic acid is sourced from PubChem (CID 84794960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).