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

C33H38F6O — CID 139873201

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

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene (PubChem CID 139873201) has the molecular formula C33H38F6O and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene
• PubChem CID: 139873201
• Molecular Formula: C33H38F6O
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene
• SMILES: CCCCCCCC1CCC(c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C33H38F6O/c1-2-3-4-5-6-7-22-8-11-24(12-9-22)26-16-17-28-27(20-26)15-14-25(31(28)36)13-10-23-18-29(34)32(30(35)19-23)40-21-33(37,38)39/h14-20,22,24H,2-13,21H2,1H3
• InChIKey: YHDUSGBPTSPWKM-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	10.62
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 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene (CID 139873201) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene.

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

The canonical SMILES for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene is CCCCCCCC1CCC(c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)CC1.

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

The InChIKey is YHDUSGBPTSPWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6O/c1-2-3-4-5-6-7-22-8-11-24(12-9-22)26-16-17-28-27(20-26)15-14-25(31(28)36)13-10-23-18-29(34)32(30(35)19-23)40-21-33(37,38)39/h14-20,22,24H,2-13,21H2,1H3.

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

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene has a molecular weight of 564.65 g/mol, XLogP of 10.62, 12 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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene is sourced from PubChem (CID 139873201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).