2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid

C13H15ClFNO3 — CID 63689107

IUPAC2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO3/c1-3-6-16(8-17)13(2,12(18)19)9-4-5-11(15)10(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyVBXSXCFGBWYBGK-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid

2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid (PubChem CID 63689107) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
PubChem CID63689107
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO3/c1-3-6-16(8-17)13(2,12(18)19)9-4-5-11(15)10(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,18,19)
InChIKeyVBXSXCFGBWYBGK-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid (CID 63689107) is 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid is CCCN(C=O)C(C)(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
The InChIKey is VBXSXCFGBWYBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-6-16(8-17)13(2,12(18)19)9-4-5-11(15)10(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid is sourced from PubChem (CID 63689107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).