(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

C17H9F5N2O — CID 7966899

IUPAC(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)NCc1ccccc1
InChIInChI=1S/C17H9F5N2O/c18-12-11(13(19)15(21)16(22)14(12)20)6-10(7-23)17(25)24-8-9-4-2-1-3-5-9/h1-6H,8H2,(H,24,25)/b10-6+
InChIKeyYDMUYNICUBIHTD-UXBLZVDNSA-N
MW352.26 g/mol
LogP3.61
Rot. Bonds4

About (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (PubChem CID 7966899) has the molecular formula C17H9F5N2O and a molecular weight of 352.26 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
PubChem CID7966899
Molecular FormulaC17H9F5N2O
Molecular Weight352.26 g/mol
Exact Mass352.06
IUPAC Name(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)NCc1ccccc1
InChIInChI=1S/C17H9F5N2O/c18-12-11(13(19)15(21)16(22)14(12)20)6-10(7-23)17(25)24-8-9-4-2-1-3-5-9/h1-6H,8H2,(H,24,25)/b10-6+
InChIKeyYDMUYNICUBIHTD-UXBLZVDNSA-N
XLogP3.61
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enamide
CID 6213807
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (CID 7966899) is (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is N#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The InChIKey is YDMUYNICUBIHTD-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H9F5N2O/c18-12-11(13(19)15(21)16(22)14(12)20)6-10(7-23)17(25)24-8-9-4-2-1-3-5-9/h1-6H,8H2,(H,24,25)/b10-6+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide has a molecular weight of 352.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is sourced from PubChem (CID 7966899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).