5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C22H20F6O — CID 139847938

About 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139847938) has the molecular formula C22H20F6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139847938
• Molecular Formula: C22H20F6O
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.14
• IUPAC Name: 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CCc1ccc(C2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)c(F)c1
• InChI: InChI=1S/C22H20F6O/c1-2-3-4-5-13-6-8-16(18(23)10-13)14-7-9-17-15(11-14)12-19(24)21(20(17)25)29-22(26,27)28/h2-3,6,8,10,12,14H,4-5,7,9,11H2,1H3/b3-2+
• InChIKey: WBICAMFOCWDYME-NSCUHMNNSA-N
• XLogP: 6.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139847938) is 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is C/C=C/CCc1ccc(C2CCc3c(cc(F)c(OC(F)(F)F)c3F)C2)c(F)c1.

What is the InChIKey of 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is WBICAMFOCWDYME-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H20F6O/c1-2-3-4-5-13-6-8-16(18(23)10-13)14-7-9-17-15(11-14)12-19(24)21(20(17)25)29-22(26,27)28/h2-3,6,8,10,12,14H,4-5,7,9,11H2,1H3/b3-2+.

What are the key properties of 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 414.39 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139847938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).