1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

C30H34F4O — CID 139871006

About 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (PubChem CID 139871006) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
• PubChem CID: 139871006
• Molecular Formula: C30H34F4O
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.25
• IUPAC Name: 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
• SMILES: COCCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C30H34F4O/c1-35-16-2-3-20-4-6-21(7-5-20)8-9-22-11-15-26-25(17-22)14-13-24(29(26)33)12-10-23-18-27(31)30(34)28(32)19-23/h11,13-15,17-21H,2-10,12,16H2,1H3
• InChIKey: RZSHSSJEQAVYBE-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (CID 139871006) is 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is COCCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?

The InChIKey is RZSHSSJEQAVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O/c1-35-16-2-3-20-4-6-21(7-5-20)8-9-22-11-15-26-25(17-22)14-13-24(29(26)33)12-10-23-18-27(31)30(34)28(32)19-23/h11,13-15,17-21H,2-10,12,16H2,1H3.

What are the key properties of 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?

1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene has a molecular weight of 486.59 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is sourced from PubChem (CID 139871006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).