2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid

C11H10FNO3 — CID 4767925

IUPAC2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyMNLQUQZJSBJUHS-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.39
Rot. Bonds3

About 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid

2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid (PubChem CID 4767925) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid
PubChem CID4767925
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyMNLQUQZJSBJUHS-UHFFFAOYSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid (CID 4767925) is 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid is CC(=O)NC(=Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid?
The InChIKey is MNLQUQZJSBJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid?
2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 4767925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).