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

C33H34F4O — CID 139874489

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

1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139874489) has the molecular formula C33H34F4O and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139874489
• Molecular Formula: C33H34F4O
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: CCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)cc1
• InChI: InChI=1S/C33H34F4O/c1-2-3-4-5-6-7-24-8-13-26(14-9-24)28-18-21-31-29(22-28)17-16-27(32(31)34)15-10-25-11-19-30(20-12-25)38-23-33(35,36)37/h8-9,11-14,16-22H,2-7,10,15,23H2,1H3
• InChIKey: UOEWTJNIXDLRCV-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	9.89
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-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139874489) is 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is CCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)cc1.

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

The InChIKey is UOEWTJNIXDLRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O/c1-2-3-4-5-6-7-24-8-13-26(14-9-24)28-18-21-31-29(22-28)17-16-27(32(31)34)15-10-25-11-19-30(20-12-25)38-23-33(35,36)37/h8-9,11-14,16-22H,2-7,10,15,23H2,1H3.

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

1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 522.63 g/mol, XLogP of 9.89, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139874489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).