2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid

C15H13ClFNO2 — CID 82026714

IUPAC2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid
SMILESNc1ccc(C(Cc2c(F)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C15H13ClFNO2/c16-13-2-1-3-14(17)12(13)8-11(15(19)20)9-4-6-10(18)7-5-9/h1-7,11H,8,18H2,(H,19,20)
InChIKeyOCTWAVBJFLDWGY-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.47
Rot. Bonds4

About 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid

2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid (PubChem CID 82026714) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid
PubChem CID82026714
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC Name2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid
SMILESNc1ccc(C(Cc2c(F)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C15H13ClFNO2/c16-13-2-1-3-14(17)12(13)8-11(15(19)20)9-4-6-10(18)7-5-9/h1-7,11H,8,18H2,(H,19,20)
InChIKeyOCTWAVBJFLDWGY-UHFFFAOYSA-N
XLogP3.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid (CID 82026714) is 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid is Nc1ccc(C(Cc2c(F)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid?
The InChIKey is OCTWAVBJFLDWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-13-2-1-3-14(17)12(13)8-11(15(19)20)9-4-6-10(18)7-5-9/h1-7,11H,8,18H2,(H,19,20).
What are the key properties of 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid?
2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid has a molecular weight of 293.72 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid is sourced from PubChem (CID 82026714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).