1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene

C28H23F7O — CID 118601337

About 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene (PubChem CID 118601337) has the molecular formula C28H23F7O and a molecular weight of 508.48 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
• PubChem CID: 118601337
• Molecular Formula: C28H23F7O
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C28H23F7O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)31)18-8-10-19(11-9-18)28(34,35)36-20-14-23(29)27(33)24(30)15-20/h2-3,8-17H,4-7H2,1H3/b3-2+
• InChIKey: GMYTYOJBQWQTKX-NSCUHMNNSA-N
• XLogP: 9.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?

The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene (CID 118601337) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene.

What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?

The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene is C/C=C/C1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?

The InChIKey is GMYTYOJBQWQTKX-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H23F7O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)31)18-8-10-19(11-9-18)28(34,35)36-20-14-23(29)27(33)24(30)15-20/h2-3,8-17H,4-7H2,1H3/b3-2+.

What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene?

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene has a molecular weight of 508.48 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 118601337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).