2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene

C24H16F6O — CID 139851474

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene (PubChem CID 139851474) has the molecular formula C24H16F6O and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
• PubChem CID: 139851474
• Molecular Formula: C24H16F6O
• Molecular Weight: 434.38 g/mol
• Exact Mass: 434.11
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
• SMILES: C/C=C/CCc1ccc2c(F)c(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc2c1
• InChI: InChI=1S/C24H16F6O/c1-2-3-4-5-15-7-11-19-18(12-15)10-9-17(22(19)27)8-6-16-13-20(25)23(21(26)14-16)31-24(28,29)30/h2-3,7,9-14H,4-5H2,1H3/b3-2+
• InChIKey: VOOMEJAARLIJEG-NSCUHMNNSA-N
• XLogP: 7.06
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene (CID 139851474) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2c(F)c(C#Cc3cc(F)c(OC(F)(F)F)c(F)c3)ccc2c1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene?

The InChIKey is VOOMEJAARLIJEG-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H16F6O/c1-2-3-4-5-15-7-11-19-18(12-15)10-9-17(22(19)27)8-6-16-13-20(25)23(21(26)14-16)31-24(28,29)30/h2-3,7,9-14H,4-5H2,1H3/b3-2+.

What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene?

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene has a molecular weight of 434.38 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 139851474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).