1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene

C31H31F5O — CID 139855938

About 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene

1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855938) has the molecular formula C31H31F5O and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
• PubChem CID: 139855938
• Molecular Formula: C31H31F5O
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
• SMILES: CCCCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)c(F)c2)CC1
• InChI: InChI=1S/C31H31F5O/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-15-26(28(32)18-23)24-13-16-27-25(19-24)14-17-29(30(27)33)37-20-31(34,35)36/h12-19,21-22H,2-9,20H2,1H3
• InChIKey: KPFXXSUKDMNHOY-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	9.46
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855938) is 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene.

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

The canonical SMILES for 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene is CCCCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)c(F)c2)CC1.

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

The InChIKey is KPFXXSUKDMNHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5O/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-15-26(28(32)18-23)24-13-16-27-25(19-24)14-17-29(30(27)33)37-20-31(34,35)36/h12-19,21-22H,2-9,20H2,1H3.

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

1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 514.58 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).