2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid

C9H9ClFNO2 — CID 54243036

IUPAC2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-4(9(13)14)5-2-8(12)7(11)3-6(5)10/h2-4H,12H2,1H3,(H,13,14)
InChIKeyQRIMFRJTXWNVKQ-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.25
Rot. Bonds2

About 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid

2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid (PubChem CID 54243036) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid
PubChem CID54243036
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H9ClFNO2/c1-4(9(13)14)5-2-8(12)7(11)3-6(5)10/h2-4H,12H2,1H3,(H,13,14)
InChIKeyQRIMFRJTXWNVKQ-UHFFFAOYSA-N
XLogP2.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.25
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-(5-amino-2-chloro-4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid (CID 54243036) is 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid is CC(C(=O)O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid?
The InChIKey is QRIMFRJTXWNVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-4(9(13)14)5-2-8(12)7(11)3-6(5)10/h2-4H,12H2,1H3,(H,13,14).
What are the key properties of 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid?
2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid has a molecular weight of 217.63 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloro-4-fluorophenyl)propanoic acid is sourced from PubChem (CID 54243036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).