(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide

C17H12ClFN2O — CID 6213807

IUPAC(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H12ClFN2O/c18-15-7-4-8-16(19)14(15)9-13(10-20)17(22)21-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22)/b13-9+
InChIKeyNNWPVTXQNVHXSY-UKTHLTGXSA-N
MW314.75 g/mol
LogP3.70
Rot. Bonds4

About (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide

(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide (PubChem CID 6213807) has the molecular formula C17H12ClFN2O and a molecular weight of 314.75 g/mol. Its IUPAC name is (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
PubChem CID6213807
Molecular FormulaC17H12ClFN2O
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H12ClFN2O/c18-15-7-4-8-16(19)14(15)9-13(10-20)17(22)21-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22)/b13-9+
InChIKeyNNWPVTXQNVHXSY-UKTHLTGXSA-N
XLogP3.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 53.70
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)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
4-[[(E)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2556832
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide (CID 6213807) is (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1c(F)cccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is NNWPVTXQNVHXSY-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12ClFN2O/c18-15-7-4-8-16(19)14(15)9-13(10-20)17(22)21-11-12-5-2-1-3-6-12/h1-9H,11H2,(H,21,22)/b13-9+.
What are the key properties of (E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 314.75 g/mol, XLogP of 3.70, 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-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 6213807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).