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

C33H39F5O — CID 139872779

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene (PubChem CID 139872779) has the molecular formula C33H39F5O and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
• PubChem CID: 139872779
• Molecular Formula: C33H39F5O
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.29
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
• SMILES: CCCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C33H39F5O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-13-18-29-28(20-25)17-16-27(32(29)35)15-12-26-14-19-31(30(34)21-26)39-22-33(36,37)38/h13-14,16-21,23-24H,2-12,15,22H2,1H3
• InChIKey: GWOOMVWRYDFUPC-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	10.16
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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene (CID 139872779) is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene is CCCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)CC1.

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

The InChIKey is GWOOMVWRYDFUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F5O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-13-18-29-28(20-25)17-16-27(32(29)35)15-12-26-14-19-31(30(34)21-26)39-22-33(36,37)38/h13-14,16-21,23-24H,2-12,15,22H2,1H3.

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene has a molecular weight of 546.66 g/mol, XLogP of 10.16, 12 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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139872779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).