3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid

C10H9ClFNO3 — CID 62531938

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO3/c11-7-3-6(1-2-8(7)12)5-13-9(14)4-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyGTKJLGMGVJRHTK-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.57
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid

3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid (PubChem CID 62531938) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid
PubChem CID62531938
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO3/c11-7-3-6(1-2-8(7)12)5-13-9(14)4-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyGTKJLGMGVJRHTK-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid (CID 62531938) is 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is GTKJLGMGVJRHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-7-3-6(1-2-8(7)12)5-13-9(14)4-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid?
3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 245.64 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62531938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).