2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene

C30H32F6O — CID 139871845

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene (PubChem CID 139871845) has the molecular formula C30H32F6O and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
• PubChem CID: 139871845
• Molecular Formula: C30H32F6O
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
• SMILES: CCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C30H32F6O/c1-2-3-19-4-6-20(7-5-19)8-9-21-11-15-25-24(16-21)14-13-23(28(25)33)12-10-22-17-26(31)29(27(32)18-22)37-30(34,35)36/h11,13-20H,2-10,12H2,1H3
• InChIKey: LMALSHXEHRSXJY-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene (CID 139871845) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene is CCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene?

The InChIKey is LMALSHXEHRSXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6O/c1-2-3-19-4-6-20(7-5-19)8-9-21-11-15-25-24(16-21)14-13-23(28(25)33)12-10-22-17-26(31)29(27(32)18-22)37-30(34,35)36/h11,13-20H,2-10,12H2,1H3.

What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene?

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene has a molecular weight of 522.57 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139871845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).