5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

C32H45F7O — CID 18344446

About 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 18344446) has the molecular formula C32H45F7O and a molecular weight of 578.70 g/mol. Its IUPAC name is 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
• PubChem CID: 18344446
• Molecular Formula: C32H45F7O
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.34
• IUPAC Name: 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
• SMILES: CCCCCC1CCC(C(F)(F)CC2CCC(C3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C32H45F7O/c1-2-3-4-5-21-8-16-27(17-9-21)31(35,36)20-22-6-10-23(11-7-22)24-12-14-25(15-13-24)26-18-28(33)30(29(34)19-26)40-32(37,38)39/h18-19,21-25,27H,2-17,20H2,1H3
• InChIKey: NQLWFWJFTGBIAW-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The IUPAC name of 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 18344446) is 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

What is the SMILES notation for 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The canonical SMILES for 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is CCCCCC1CCC(C(F)(F)CC2CCC(C3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)CC1.

What is the InChIKey of 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

The InChIKey is NQLWFWJFTGBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F7O/c1-2-3-4-5-21-8-16-27(17-9-21)31(35,36)20-22-6-10-23(11-7-22)24-12-14-25(15-13-24)26-18-28(33)30(29(34)19-26)40-32(37,38)39/h18-19,21-25,27H,2-17,20H2,1H3.

What are the key properties of 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?

5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 578.70 g/mol, XLogP of 11.36, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 18344446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).