1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene

C30H24F6 — CID 139871419

About 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene

1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene (PubChem CID 139871419) has the molecular formula C30H24F6 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
• PubChem CID: 139871419
• Molecular Formula: C30H24F6
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.18
• IUPAC Name: 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H24F6/c1-2-3-4-5-19-7-13-24(27(31)16-19)22-12-14-25-23(18-22)11-10-21(29(25)33)9-6-20-8-15-26(28(32)17-20)30(34,35)36/h2-3,7-8,10-18H,4-6,9H2,1H3/b3-2+
• InChIKey: BUNGTEZYEYOIKO-NSCUHMNNSA-N
• XLogP: 9.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene (CID 139871419) is 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene is C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?

The InChIKey is BUNGTEZYEYOIKO-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H24F6/c1-2-3-4-5-19-7-13-24(27(31)16-19)22-12-14-25-23(18-22)11-10-21(29(25)33)9-6-20-8-15-26(28(32)17-20)30(34,35)36/h2-3,7-8,10-18H,4-6,9H2,1H3/b3-2+.

What are the key properties of 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?

1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene has a molecular weight of 498.51 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).