(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide

C16H10ClFN2O — CID 35728453

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H10ClFN2O/c17-14-9-13(6-7-15(14)18)20-16(21)12(10-19)8-11-4-2-1-3-5-11/h1-9H,(H,20,21)/b12-8+
InChIKeyILZRXKGQUXQPDU-XYOKQWHBSA-N
MW300.72 g/mol
LogP4.02
Rot. Bonds3

About (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide (PubChem CID 35728453) has the molecular formula C16H10ClFN2O and a molecular weight of 300.72 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
PubChem CID35728453
Molecular FormulaC16H10ClFN2O
Molecular Weight300.72 g/mol
Exact Mass300.05
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H10ClFN2O/c17-14-9-13(6-7-15(14)18)20-16(21)12(10-19)8-11-4-2-1-3-5-11/h1-9H,(H,20,21)/b12-8+
InChIKeyILZRXKGQUXQPDU-XYOKQWHBSA-N
XLogP4.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 54.02
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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Related Compounds

N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7969625
2-acetamido-N-(3-chloro-4-fluorophenyl)-3-phenylprop-2-enamide
CID 4947913
N-[(Z)-3-(3-chloro-4-fluoroanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 46496776
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
CID 4136731
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide (CID 35728453) is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide?
The InChIKey is ILZRXKGQUXQPDU-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H10ClFN2O/c17-14-9-13(6-7-15(14)18)20-16(21)12(10-19)8-11-4-2-1-3-5-11/h1-9H,(H,20,21)/b12-8+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide has a molecular weight of 300.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide is sourced from PubChem (CID 35728453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).