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

C26H21Cl2F9O — CID 158790677

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

1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone (PubChem CID 158790677) has the molecular formula C26H21Cl2F9O and a molecular weight of 591.34 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
• PubChem CID: 158790677
• Molecular Formula: C26H21Cl2F9O
• Molecular Weight: 591.34 g/mol
• Exact Mass: 590.08
• IUPAC Name: 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone
• SMILES: Cc1cc(C(/C=C(\F)c2ccc(C(=O)CC3CCC(F)(F)CC3)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl
• InChI: InChI=1S/C26H21Cl2F9O/c1-13-8-16(11-20(27)23(13)28)18(25(32,33)34)12-21(29)15-2-3-17(19(10-15)26(35,36)37)22(38)9-14-4-6-24(30,31)7-5-14/h2-3,8,10-12,14,18H,4-7,9H2,1H3/b21-12-
• InChIKey: ISFQWYQUINKETR-MTJSOVHGSA-N
• XLogP: 10.38
• 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	591.34
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone (CID 158790677) is 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-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-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone?

The canonical SMILES for 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone is Cc1cc(C(/C=C(\F)c2ccc(C(=O)CC3CCC(F)(F)CC3)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl.

What is the InChIKey of 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone?

The InChIKey is ISFQWYQUINKETR-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H21Cl2F9O/c1-13-8-16(11-20(27)23(13)28)18(25(32,33)34)12-21(29)15-2-3-17(19(10-15)26(35,36)37)22(38)9-14-4-6-24(30,31)7-5-14/h2-3,8,10-12,14,18H,4-7,9H2,1H3/b21-12-.

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

1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone has a molecular weight of 591.34 g/mol, XLogP of 10.38, 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-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(4,4-difluorocyclohexyl)ethanone is sourced from PubChem (CID 158790677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).