1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C36H34F8O — CID 118592705

About 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 118592705) has the molecular formula C36H34F8O and a molecular weight of 634.65 g/mol. Its IUPAC name is 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
• PubChem CID: 118592705
• Molecular Formula: C36H34F8O
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.25
• IUPAC Name: 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(C5C=C(F)C(F)=C(F)C5)c(F)c4)c(F)c3F)cc2)CC1
• InChI: InChI=1S/C36H34F8O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)28-16-17-29(34(41)33(28)40)36(43,44)45-26-14-15-27(30(37)20-26)25-18-31(38)35(42)32(39)19-25/h10-18,20-22,25H,2-9,19H2,1H3
• InChIKey: UDTMCRMLVBRNNK-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?

The IUPAC name of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 118592705) is 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

What is the SMILES notation for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?

The canonical SMILES for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4ccc(C5C=C(F)C(F)=C(F)C5)c(F)c4)c(F)c3F)cc2)CC1.

What is the InChIKey of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?

The InChIKey is UDTMCRMLVBRNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F8O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)28-16-17-29(34(41)33(28)40)36(43,44)45-26-14-15-27(30(37)20-26)25-18-31(38)35(42)32(39)19-25/h10-18,20-22,25H,2-9,19H2,1H3.

What are the key properties of 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?

1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 634.65 g/mol, XLogP of 12.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenoxy]methyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 118592705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).