(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid

C11H10FNO3 — CID 68823751

IUPAC(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid
SMILESCC(=O)N/C(=C(/F)C(=O)O)c1ccccc1
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10(9(12)11(15)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-9+
InChIKeyCDZKYTRNBUFZFI-MDZDMXLPSA-N
MW223.20 g/mol
LogP1.55
Rot. Bonds3

About (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid

(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid (PubChem CID 68823751) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid
PubChem CID68823751
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid
SMILESCC(=O)N/C(=C(/F)C(=O)O)c1ccccc1
InChIInChI=1S/C11H10FNO3/c1-7(14)13-10(9(12)11(15)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-9+
InChIKeyCDZKYTRNBUFZFI-MDZDMXLPSA-N
XLogP1.55
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 ≤ 51.55
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 (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid (CID 68823751) is (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid is CC(=O)N/C(=C(/F)C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid?
The InChIKey is CDZKYTRNBUFZFI-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-7(14)13-10(9(12)11(15)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-9+.
What are the key properties of (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid?
(E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acetamido-2-fluoro-3-phenylprop-2-enoic acid is sourced from PubChem (CID 68823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).