2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene

C35H26F10O2 — CID 59329402

About 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene

2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 59329402) has the molecular formula C35H26F10O2 and a molecular weight of 668.57 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene
• PubChem CID: 59329402
• Molecular Formula: C35H26F10O2
• Molecular Weight: 668.57 g/mol
• Exact Mass: 668.18
• IUPAC Name: 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene
• SMILES: C=CCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C35H26F10O2/c1-2-3-19-4-6-20(7-5-19)21-8-11-25(27(36)14-21)22-9-12-26(28(37)15-22)23-16-30(39)33(31(40)17-23)34(41,42)46-24-10-13-32(29(38)18-24)47-35(43,44)45/h2,8-20H,1,3-7H2
• InChIKey: ATWRLZLCLYNZGM-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene (CID 59329402) is 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene.

What is the SMILES notation for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene?

The canonical SMILES for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene is C=CCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene?

The InChIKey is ATWRLZLCLYNZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F10O2/c1-2-3-19-4-6-20(7-5-19)21-8-11-25(27(36)14-21)22-9-12-26(28(37)15-22)23-16-30(39)33(31(40)17-23)34(41,42)46-24-10-13-32(29(38)18-24)47-35(43,44)45/h2,8-20H,1,3-7H2.

What are the key properties of 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene?

2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 668.57 g/mol, XLogP of 11.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59329402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).