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

C30H27F7 — CID 118858924

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

1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene (PubChem CID 118858924) has the molecular formula C30H27F7 and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
• PubChem CID: 118858924
• Molecular Formula: C30H27F7
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(CCc4cc(F)c(C(F)(F)F)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H27F7/c1-2-3-18-6-10-21(11-7-18)23-14-15-24(29(34)28(23)33)22-12-8-19(9-13-22)4-5-20-16-25(31)27(26(32)17-20)30(35,36)37/h2-3,8-9,12-18,21H,4-7,10-11H2,1H3/b3-2+
• InChIKey: VHFGYTIQVJWVNQ-NSCUHMNNSA-N
• XLogP: 9.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene (CID 118858924) is 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene.

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

The canonical SMILES for 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene is C/C=C/C1CCC(c2ccc(-c3ccc(CCc4cc(F)c(C(F)(F)F)c(F)c4)cc3)c(F)c2F)CC1.

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

The InChIKey is VHFGYTIQVJWVNQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H27F7/c1-2-3-18-6-10-21(11-7-18)23-14-15-24(29(34)28(23)33)22-12-8-19(9-13-22)4-5-20-16-25(31)27(26(32)17-20)30(35,36)37/h2-3,8-9,12-18,21H,4-7,10-11H2,1H3/b3-2+.

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

1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene has a molecular weight of 520.53 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 118858924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).