3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid

C10H11ClFNO2 — CID 114487278

IUPAC3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c11-8-3-1-2-7(10(8)12)6-13-5-4-9(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyBRCVDXBZHMPROK-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.04
Rot. Bonds5

About 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid

3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid (PubChem CID 114487278) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid
PubChem CID114487278
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c11-8-3-1-2-7(10(8)12)6-13-5-4-9(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyBRCVDXBZHMPROK-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.04
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-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid (CID 114487278) is 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid?
The InChIKey is BRCVDXBZHMPROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-8-3-1-2-7(10(8)12)6-13-5-4-9(14)15/h1-3,13H,4-6H2,(H,14,15).
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid?
3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid has a molecular weight of 231.65 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 114487278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).