4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide

C24H18BrClF9NO — CID 130268952

IUPAC4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2ccc(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H18BrClF9NO/c25-18-4-2-12(10-19(18)26)16(23(30,31)32)11-20(27)13-1-3-15(17(9-13)24(33,34)35)21(37)36-14-5-7-22(28,29)8-6-14/h1-4,9-11,14,16H,5-8H2,(H,36,37)/b20-11-
InChIKeyNFCPJXJTRLFGGT-JAIQZWGSSA-N
MW622.75 g/mol
LogP9.09
Rot. Bonds5

About 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide

4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide (PubChem CID 130268952) has the molecular formula C24H18BrClF9NO and a molecular weight of 622.75 g/mol. Its IUPAC name is 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide
PubChem CID130268952
Molecular FormulaC24H18BrClF9NO
Molecular Weight622.75 g/mol
Exact Mass621.01
IUPAC Name4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2ccc(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H18BrClF9NO/c25-18-4-2-12(10-19(18)26)16(23(30,31)32)11-20(27)13-1-3-15(17(9-13)24(33,34)35)21(37)36-14-5-7-22(28,29)8-6-14/h1-4,9-11,14,16H,5-8H2,(H,36,37)/b20-11-
InChIKeyNFCPJXJTRLFGGT-JAIQZWGSSA-N
XLogP9.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide (CID 130268952) is 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide is O=C(NC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2ccc(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide?
The InChIKey is NFCPJXJTRLFGGT-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H18BrClF9NO/c25-18-4-2-12(10-19(18)26)16(23(30,31)32)11-20(27)13-1-3-15(17(9-13)24(33,34)35)21(37)36-14-5-7-22(28,29)8-6-14/h1-4,9-11,14,16H,5-8H2,(H,36,37)/b20-11-.
What are the key properties of 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide?
4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide has a molecular weight of 622.75 g/mol, XLogP of 9.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(4,4-difluorocyclohexyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130268952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).