1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene

C34H41F5O — CID 139870919

About 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene (PubChem CID 139870919) has the molecular formula C34H41F5O and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
• PubChem CID: 139870919
• Molecular Formula: C34H41F5O
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
• SMILES: CCCCCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C34H41F5O/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-20-30-29(22-26)19-18-28(33(30)36)17-14-27-16-21-32(31(35)23-27)40-34(37,38)39/h15-16,18-25H,2-14,17H2,1H3
• InChIKey: YEOHONUZPGDRNJ-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	10.90
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 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene (CID 139870919) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene is CCCCCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1.

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

The InChIKey is YEOHONUZPGDRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F5O/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-20-30-29(22-26)19-18-28(33(30)36)17-14-27-16-21-32(31(35)23-27)40-34(37,38)39/h15-16,18-25H,2-14,17H2,1H3.

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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene has a molecular weight of 560.69 g/mol, XLogP of 10.90, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139870919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).