2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide

C18H12F5NO2 — CID 164996905

IUPAC2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide
SMILESCC(=O)/C=C/c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H12F5NO2/c1-9(25)2-3-10-4-6-11(7-5-10)8-24-18(26)12-13(19)15(21)17(23)16(22)14(12)20/h2-7H,8H2,1H3,(H,24,26)/b3-2+
InChIKeyZDLCXOZVJLDAOD-NSCUHMNNSA-N
MW369.29 g/mol
LogP3.91
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide (PubChem CID 164996905) has the molecular formula C18H12F5NO2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide
PubChem CID164996905
Molecular FormulaC18H12F5NO2
Molecular Weight369.29 g/mol
Exact Mass369.08
IUPAC Name2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide
SMILESCC(=O)/C=C/c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H12F5NO2/c1-9(25)2-3-10-4-6-11(7-5-10)8-24-18(26)12-13(19)15(21)17(23)16(22)14(12)20/h2-7H,8H2,1H3,(H,24,26)/b3-2+
InChIKeyZDLCXOZVJLDAOD-NSCUHMNNSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2,3,4,5,6-pentafluoro-N-[[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4597287
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one
CID 160610282
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
N-[(4-acetylphenyl)methyl]-5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carboxamide
CID 118084076
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
2,6-difluoro-N-[(4-methylphenyl)methyl]benzamide
CID 8781288

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide (CID 164996905) is 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide is CC(=O)/C=C/c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide?
The InChIKey is ZDLCXOZVJLDAOD-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H12F5NO2/c1-9(25)2-3-10-4-6-11(7-5-10)8-24-18(26)12-13(19)15(21)17(23)16(22)14(12)20/h2-7H,8H2,1H3,(H,24,26)/b3-2+.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide?
2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide has a molecular weight of 369.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzamide is sourced from PubChem (CID 164996905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).