6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C29H17F9 — CID 138459205

About 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459205) has the molecular formula C29H17F9 and a molecular weight of 536.44 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138459205
• Molecular Formula: C29H17F9
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.12
• IUPAC Name: 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Fc1ccccc1CCc1cc(F)c(CCc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1
• InChI: InChI=1S/C29H17F9/c30-22-4-2-1-3-18(22)7-5-17-12-23(31)20(24(32)13-17)8-6-16-11-19-15-25(33)21(9-10-29(36,37)38)28(35)27(19)26(34)14-16/h1-4,11-15H,5-8H2
• InChIKey: FMPDHYWIVKEBCV-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459205) is 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Fc1ccccc1CCc1cc(F)c(CCc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1.

What is the InChIKey of 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is FMPDHYWIVKEBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F9/c30-22-4-2-1-3-18(22)7-5-17-12-23(31)20(24(32)13-17)8-6-16-11-19-15-25(33)21(9-10-29(36,37)38)28(35)27(19)26(34)14-16/h1-4,11-15H,5-8H2.

What are the key properties of 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 536.44 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2,6-difluoro-4-[2-(2-fluorophenyl)ethyl]phenyl]ethyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).