2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide

C16H11FN2O — CID 4136731

IUPAC2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
SMILESN#CC(=Cc1cccc(F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H11FN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h1-10H,(H,19,20)
InChIKeyPKCARDCZVSLEPI-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.37
Rot. Bonds3

About 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide

2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide (PubChem CID 4136731) has the molecular formula C16H11FN2O and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
PubChem CID4136731
Molecular FormulaC16H11FN2O
Molecular Weight266.28 g/mol
Exact Mass266.09
IUPAC Name2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
SMILESN#CC(=Cc1cccc(F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H11FN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h1-10H,(H,19,20)
InChIKeyPKCARDCZVSLEPI-UHFFFAOYSA-N
XLogP3.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide (CID 4136731) is 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide is N#CC(=Cc1cccc(F)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide?
The InChIKey is PKCARDCZVSLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O/c17-14-6-4-5-12(10-14)9-13(11-18)16(20)19-15-7-2-1-3-8-15/h1-10H,(H,19,20).
What are the key properties of 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide?
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide has a molecular weight of 266.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide is sourced from PubChem (CID 4136731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).