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

C12H15ClFNO2 — CID 115219563

IUPAC3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNCCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-8(12(16)17)7-15-5-4-9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyDXHCKUHOOQSJRP-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.33
Rot. Bonds6

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

3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid (PubChem CID 115219563) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid
PubChem CID115219563
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNCCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-8(12(16)17)7-15-5-4-9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyDXHCKUHOOQSJRP-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid (CID 115219563) is 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid is CC(CNCCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
The InChIKey is DXHCKUHOOQSJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-8(12(16)17)7-15-5-4-9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid?
3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).