3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene

C27H21F7O — CID 139961399

About 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene

3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene (PubChem CID 139961399) has the molecular formula C27H21F7O and a molecular weight of 494.45 g/mol. Its IUPAC name is 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene.

Molecular Properties

• Compound Name: 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
• PubChem CID: 139961399
• Molecular Formula: C27H21F7O
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.15
• IUPAC Name: 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
• SMILES: CCCCc1cc(F)c(C2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)cc3CC2)c(F)c1
• InChI: InChI=1S/C27H21F7O/c1-2-3-4-15-9-23(30)26(24(31)10-15)18-6-5-16-12-20(21(28)14-19(16)11-18)17-7-8-25(22(29)13-17)35-27(32,33)34/h7-14H,2-6H2,1H3
• InChIKey: XXSNGZQWINEKOT-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?

The IUPAC name of 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene (CID 139961399) is 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene.

What is the SMILES notation for 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?

The canonical SMILES for 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene is CCCCc1cc(F)c(C2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)cc3CC2)c(F)c1.

What is the InChIKey of 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?

The InChIKey is XXSNGZQWINEKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O/c1-2-3-4-15-9-23(30)26(24(31)10-15)18-6-5-16-12-20(21(28)14-19(16)11-18)17-7-8-25(22(29)13-17)35-27(32,33)34/h7-14H,2-6H2,1H3.

What are the key properties of 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene?

3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene has a molecular weight of 494.45 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139961399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).