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

C31H29F5O2 — CID 139873703

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene (PubChem CID 139873703) has the molecular formula C31H29F5O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene
• PubChem CID: 139873703
• Molecular Formula: C31H29F5O2
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene
• SMILES: CCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C31H29F5O2/c1-2-3-4-17-37-26-13-10-22(11-14-26)24-12-15-27-25(19-24)9-8-23(30(27)33)7-5-21-6-16-29(28(32)18-21)38-20-31(34,35)36/h6,8-16,18-19H,2-5,7,17,20H2,1H3
• InChIKey: WYPKMGIOVZYADN-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(4-pentoxyphenyl)naphthalene?

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene (CID 139873703) is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene is CCCCCOc1ccc(-c2ccc3c(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-(4-pentoxyphenyl)naphthalene?

The InChIKey is WYPKMGIOVZYADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5O2/c1-2-3-4-17-37-26-13-10-22(11-14-26)24-12-15-27-25(19-24)9-8-23(30(27)33)7-5-21-6-16-29(28(32)18-21)38-20-31(34,35)36/h6,8-16,18-19H,2-5,7,17,20H2,1H3.

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene has a molecular weight of 528.56 g/mol, XLogP of 9.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 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-(4-pentoxyphenyl)naphthalene is sourced from PubChem (CID 139873703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).