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

C24H17Br2ClF10OS — CID 147344648

About (3S)-1-[4-[(Z)-3-(3,5-dibromo-4-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-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one (PubChem CID 147344648) has the molecular formula C24H17Br2ClF10OS and a molecular weight of 738.71 g/mol. Its IUPAC name is (3S)-1-[4-[(Z)-3-(3,5-dibromo-4-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-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one
• PubChem CID: 147344648
• Molecular Formula: C24H17Br2ClF10OS
• Molecular Weight: 738.71 g/mol
• Exact Mass: 735.89
• IUPAC Name: (3S)-1-[4-[(Z)-3-(3,5-dibromo-4-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(Br)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H17Br2ClF10OS/c1-11(9-39-10-22(29,30)31)4-20(38)14-3-2-12(5-16(14)24(35,36)37)19(28)8-15(23(32,33)34)13-6-17(25)21(27)18(26)7-13/h2-3,5-8,11,15H,4,9-10H2,1H3/b19-8-/t11-,15?/m0/s1
• InChIKey: DEENQZYVHZTPOG-UUQVMJQESA-N
• XLogP: 11.04
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.71
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(Z)-3-(3,5-dibromo-4-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-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfanyl)butan-1-one (CID 147344648) is (3S)-1-[4-[(Z)-3-(3,5-dibromo-4-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-(3,5-dibromo-4-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-(3,5-dibromo-4-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(Br)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is DEENQZYVHZTPOG-UUQVMJQESA-N. The full InChI is InChI=1S/C24H17Br2ClF10OS/c1-11(9-39-10-22(29,30)31)4-20(38)14-3-2-12(5-16(14)24(35,36)37)19(28)8-15(23(32,33)34)13-6-17(25)21(27)18(26)7-13/h2-3,5-8,11,15H,4,9-10H2,1H3/b19-8-/t11-,15?/m0/s1.

What are the key properties of (3S)-1-[4-[(Z)-3-(3,5-dibromo-4-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-(3,5-dibromo-4-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 738.71 g/mol, XLogP of 11.04, 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-(3,5-dibromo-4-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 147344648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).