(3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one

C24H18BrClF10OS — CID 160812351

About (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one

(3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one (PubChem CID 160812351) has the molecular formula C24H18BrClF10OS and a molecular weight of 659.81 g/mol. Its IUPAC name is (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
• PubChem CID: 160812351
• Molecular Formula: C24H18BrClF10OS
• Molecular Weight: 659.81 g/mol
• Exact Mass: 657.98
• IUPAC Name: (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
• SMILES: C[C@H](CSCC(F)(F)F)CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H18BrClF10OS/c1-12(10-38-11-22(28,29)30)4-21(37)17-3-2-13(7-19(17)24(34,35)36)20(27)9-18(23(31,32)33)14-5-15(25)8-16(26)6-14/h2-3,5-9,12,18H,4,10-11H2,1H3/b20-9-/t12-,18?/m0/s1
• InChIKey: SELPDESTQKXJRA-IMGHVSCMSA-N
• XLogP: 10.28
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

The IUPAC name of (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one (CID 160812351) is (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one.

What is the SMILES notation for (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

The canonical SMILES for (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one is C[C@H](CSCC(F)(F)F)CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

The InChIKey is SELPDESTQKXJRA-IMGHVSCMSA-N. The full InChI is InChI=1S/C24H18BrClF10OS/c1-12(10-38-11-22(28,29)30)4-21(37)17-3-2-13(7-19(17)24(34,35)36)20(27)9-18(23(31,32)33)14-5-15(25)8-16(26)6-14/h2-3,5-9,12,18H,4,10-11H2,1H3/b20-9-/t12-,18?/m0/s1.

What are the key properties of (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one?

(3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one has a molecular weight of 659.81 g/mol, XLogP of 10.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[(Z)-3-(3-bromo-5-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one is sourced from PubChem (CID 160812351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).