(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

C23H18BrCl3F7NO — CID 149194288

About (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

(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 (PubChem CID 149194288) has the molecular formula C23H18BrCl3F7NO and a molecular weight of 643.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 149194288
• Molecular Formula: C23H18BrCl3F7NO
• Molecular Weight: 643.65 g/mol
• Exact Mass: 640.95
• IUPAC Name: (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
• SMILES: C[C@H](CNCC(F)(F)F)CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C23H18BrCl3F7NO/c1-11(9-35-10-22(29,30)31)4-20(36)14-3-2-12(5-16(14)24)19(28)8-15(23(32,33)34)13-6-17(25)21(27)18(26)7-13/h2-3,5-8,11,15,35H,4,9-10H2,1H3/b19-8-/t11-,15?/m0/s1
• InChIKey: XDLDZYKDWZQCCO-UUQVMJQESA-N
• XLogP: 9.43
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](CNCC(F)(F)F)CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of (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?

The InChIKey is XDLDZYKDWZQCCO-UUQVMJQESA-N. The full InChI is InChI=1S/C23H18BrCl3F7NO/c1-11(9-35-10-22(29,30)31)4-20(36)14-3-2-12(5-16(14)24)19(28)8-15(23(32,33)34)13-6-17(25)21(27)18(26)7-13/h2-3,5-8,11,15,35H,4,9-10H2,1H3/b19-8-/t11-,15?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 643.65 g/mol, XLogP of 9.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 149194288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).