2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene

C28H18F9IO — CID 162555882

About 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene

2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene (PubChem CID 162555882) has the molecular formula C28H18F9IO and a molecular weight of 668.34 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene
• PubChem CID: 162555882
• Molecular Formula: C28H18F9IO
• Molecular Weight: 668.34 g/mol
• Exact Mass: 668.03
• IUPAC Name: 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene
• SMILES: Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(C4=CCC(I)CC4)cc3)cc2F)cc(F)c1/C=C/C(F)(F)F
• InChI: InChI=1S/C28H18F9IO/c29-22-13-20(14-23(30)21(22)9-10-27(33,34)35)39-28(36,37)26-24(31)11-18(12-25(26)32)17-3-1-15(2-4-17)16-5-7-19(38)8-6-16/h1-5,9-14,19H,6-8H2/b10-9+
• InChIKey: BPSUDBUTMKIYJQ-MDZDMXLPSA-N
• XLogP: 9.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.34
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene?

The IUPAC name of 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene (CID 162555882) is 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene.

What is the SMILES notation for 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene?

The canonical SMILES for 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene is Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(C4=CCC(I)CC4)cc3)cc2F)cc(F)c1/C=C/C(F)(F)F.

What is the InChIKey of 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene?

The InChIKey is BPSUDBUTMKIYJQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H18F9IO/c29-22-13-20(14-23(30)21(22)9-10-27(33,34)35)39-28(36,37)26-24(31)11-18(12-25(26)32)17-3-1-15(2-4-17)16-5-7-19(38)8-6-16/h1-5,9-14,19H,6-8H2/b10-9+.

What are the key properties of 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene?

2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene has a molecular weight of 668.34 g/mol, XLogP of 9.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-iodocyclohexen-1-yl)phenyl]benzene is sourced from PubChem (CID 162555882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).