(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide

C17H12BrFN2O — CID 7515560

IUPAC(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H12BrFN2O/c18-15-9-13(6-7-16(15)19)8-14(10-20)17(22)21-11-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+
InChIKeyFVBVUWBWLMDWKG-RIYZIHGNSA-N
MW359.20 g/mol
LogP3.81
Rot. Bonds4

About (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide

(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide (PubChem CID 7515560) has the molecular formula C17H12BrFN2O and a molecular weight of 359.20 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
PubChem CID7515560
Molecular FormulaC17H12BrFN2O
Molecular Weight359.20 g/mol
Exact Mass358.01
IUPAC Name(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H12BrFN2O/c18-15-9-13(6-7-16(15)19)8-14(10-20)17(22)21-11-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+
InChIKeyFVBVUWBWLMDWKG-RIYZIHGNSA-N
XLogP3.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.81
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'}

Analyze (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126390390
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-N-benzyl-3-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126271664
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide (CID 7515560) is (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is FVBVUWBWLMDWKG-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12BrFN2O/c18-15-9-13(6-7-16(15)19)8-14(10-20)17(22)21-11-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+.
What are the key properties of (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 359.20 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 7515560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).