1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene

C31H34F4O — CID 139872559

About 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene

1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139872559) has the molecular formula C31H34F4O and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139872559
• Molecular Formula: C31H34F4O
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.25
• IUPAC Name: 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: C=CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)CC1
• InChI: InChI=1S/C31H34F4O/c1-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(20-25)16-15-26(30(29)32)14-10-24-11-17-28(18-12-24)36-21-31(33,34)35/h2,11-13,15-20,22-23H,1,3-10,14,21H2
• InChIKey: YPLYRVACLQGQDM-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139872559) is 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is C=CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)CC1.

What is the InChIKey of 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The InChIKey is YPLYRVACLQGQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4O/c1-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(20-25)16-15-26(30(29)32)14-10-24-11-17-28(18-12-24)36-21-31(33,34)35/h2,11-13,15-20,22-23H,1,3-10,14,21H2.

What are the key properties of 1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 498.60 g/mol, XLogP of 9.02, 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-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139872559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).