1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene

C34H45F3 — CID 20621677

About 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene

1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene (PubChem CID 20621677) has the molecular formula C34H45F3 and a molecular weight of 510.73 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene
• PubChem CID: 20621677
• Molecular Formula: C34H45F3
• Molecular Weight: 510.73 g/mol
• Exact Mass: 510.35
• IUPAC Name: 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene
• SMILES: CCCC/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(CCCC)c(F)c4F)c(F)c3)CC2)CC1
• InChI: InChI=1S/C34H45F3/c1-3-5-7-8-9-24-11-13-25(14-12-24)26-15-17-27(18-16-26)29-20-21-30(32(35)23-29)31-22-19-28(10-6-4-2)33(36)34(31)37/h8-9,19-27H,3-7,10-18H2,1-2H3/b9-8+
• InChIKey: XZSCBHOYXVTNGE-CMDGGOBGSA-N
• XLogP: 10.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.73
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene?

The IUPAC name of 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene (CID 20621677) is 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene.

What is the SMILES notation for 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene?

The canonical SMILES for 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene is CCCC/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(CCCC)c(F)c4F)c(F)c3)CC2)CC1.

What is the InChIKey of 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene?

The InChIKey is XZSCBHOYXVTNGE-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H45F3/c1-3-5-7-8-9-24-11-13-25(14-12-24)26-15-17-27(18-16-26)29-20-21-30(32(35)23-29)31-22-19-28(10-6-4-2)33(36)34(31)37/h8-9,19-27H,3-7,10-18H2,1-2H3/b9-8+.

What are the key properties of 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene?

1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene has a molecular weight of 510.73 g/mol, XLogP of 10.94, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 20621677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).