2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H17BrCl3F6NO — CID 130238250

IUPAC2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H17BrCl3F6NO/c24-16-7-11(1-2-14(16)21(35)34-13-3-5-22(29,30)6-4-13)19(28)10-15(23(31,32)33)12-8-17(25)20(27)18(26)9-12/h1-2,7-10,13,15H,3-6H2,(H,34,35)/b19-10-
InChIKeyZSUNYZNZIHHOBE-GRSHGNNSSA-N
MW623.65 g/mol
LogP9.37
Rot. Bonds5

About 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130238250) has the molecular formula C23H17BrCl3F6NO and a molecular weight of 623.65 g/mol. Its IUPAC name is 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID130238250
Molecular FormulaC23H17BrCl3F6NO
Molecular Weight623.65 g/mol
Exact Mass620.95
IUPAC Name2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C23H17BrCl3F6NO/c24-16-7-11(1-2-14(16)21(35)34-13-3-5-22(29,30)6-4-13)19(28)10-15(23(31,32)33)12-8-17(25)20(27)18(26)9-12/h1-2,7-10,13,15H,3-6H2,(H,34,35)/b19-10-
InChIKeyZSUNYZNZIHHOBE-GRSHGNNSSA-N
XLogP9.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
2-[(4,4-difluorocyclohexyl)amino]-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 146774698
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236782
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
CID 130238196
1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
CID 147560124
(3S)-1-[2-bromo-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylamino)butan-1-one
CID 149194288
1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
CID 158790677
[[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino] cyclopropanecarboxylate
CID 175180802
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
N-[1-(2-cyclopropylethylcarbamoyl)cyclopropyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 140800192
4-[(Z)-3-(3-bromo-4,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-2-(trifluoromethyl)benzamide
CID 130236866
1-bromo-2,3-dichloro-5-[(Z)-1,1,1,4-tetrafluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-en-2-yl]benzene
CID 130291799

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130238250) is 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is ZSUNYZNZIHHOBE-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H17BrCl3F6NO/c24-16-7-11(1-2-14(16)21(35)34-13-3-5-22(29,30)6-4-13)19(28)10-15(23(31,32)33)12-8-17(25)20(27)18(26)9-12/h1-2,7-10,13,15H,3-6H2,(H,34,35)/b19-10-.
What are the key properties of 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 623.65 g/mol, XLogP of 9.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,4-difluorocyclohexyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130238250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).