2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide

C16H9Cl2FN2O — CID 78575259

IUPAC2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H9Cl2FN2O/c17-12-6-5-10(8-13(12)18)7-11(9-20)16(22)21-15-4-2-1-3-14(15)19/h1-8H,(H,21,22)
InChIKeySYZDJJFVISZMPF-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.68
Rot. Bonds3

About 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide

2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 78575259) has the molecular formula C16H9Cl2FN2O and a molecular weight of 335.17 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
PubChem CID78575259
Molecular FormulaC16H9Cl2FN2O
Molecular Weight335.17 g/mol
Exact Mass334.01
IUPAC Name2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H9Cl2FN2O/c17-12-6-5-10(8-13(12)18)7-11(9-20)16(22)21-15-4-2-1-3-14(15)19/h1-8H,(H,21,22)
InChIKeySYZDJJFVISZMPF-UHFFFAOYSA-N
XLogP4.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.68
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

(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126374850
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3501296
(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 6038857
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide (CID 78575259) is 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide is N#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is SYZDJJFVISZMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN2O/c17-12-6-5-10(8-13(12)18)7-11(9-20)16(22)21-15-4-2-1-3-14(15)19/h1-8H,(H,21,22).
What are the key properties of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide?
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 335.17 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 78575259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).