1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone

C25H18Br2ClF9O — CID 147560124

About 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone

1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone (PubChem CID 147560124) has the molecular formula C25H18Br2ClF9O and a molecular weight of 700.66 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
• PubChem CID: 147560124
• Molecular Formula: C25H18Br2ClF9O
• Molecular Weight: 700.66 g/mol
• Exact Mass: 697.93
• IUPAC Name: 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
• SMILES: O=C(CC1CCC(F)(F)CC1)c1ccc(/C(F)=C/C(c2cc(Br)c(Cl)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H18Br2ClF9O/c26-18-9-14(10-19(27)22(18)28)16(24(32,33)34)11-20(29)13-1-2-15(17(8-13)25(35,36)37)21(38)7-12-3-5-23(30,31)6-4-12/h1-2,8-12,16H,3-7H2/b20-11-
• InChIKey: FSLSLQAIIYCLRS-JAIQZWGSSA-N
• XLogP: 10.94
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.66
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone?

The IUPAC name of 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) is 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone.

What is the SMILES notation for 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone?

The canonical SMILES for 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone is O=C(CC1CCC(F)(F)CC1)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 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone?

The InChIKey is FSLSLQAIIYCLRS-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H18Br2ClF9O/c26-18-9-14(10-19(27)22(18)28)16(24(32,33)34)11-20(29)13-1-2-15(17(8-13)25(35,36)37)21(38)7-12-3-5-23(30,31)6-4-12/h1-2,8-12,16H,3-7H2/b20-11-.

What are the key properties of 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone?

1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone has a molecular weight of 700.66 g/mol, XLogP of 10.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-3-(3,5-dibromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone is sourced from PubChem (CID 147560124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).