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

C22H21F5O — CID 139847863

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

2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139847863) has the molecular formula C22H21F5O and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139847863
• Molecular Formula: C22H21F5O
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15
• IUPAC Name: 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CCc1cc(F)c(C2CCc3cc(OC(F)(F)F)ccc3C2)c(F)c1
• InChI: InChI=1S/C22H21F5O/c1-2-3-4-5-14-10-19(23)21(20(24)11-14)17-7-6-16-13-18(28-22(25,26)27)9-8-15(16)12-17/h2-3,8-11,13,17H,4-7,12H2,1H3/b3-2+
• InChIKey: RQVQVVKEJXMXSR-NSCUHMNNSA-N
• XLogP: 6.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	6.64
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 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139847863) is 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is C/C=C/CCc1cc(F)c(C2CCc3cc(OC(F)(F)F)ccc3C2)c(F)c1.

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

The InChIKey is RQVQVVKEJXMXSR-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H21F5O/c1-2-3-4-5-14-10-19(23)21(20(24)11-14)17-7-6-16-13-18(28-22(25,26)27)9-8-15(16)12-17/h2-3,8-11,13,17H,4-7,12H2,1H3/b3-2+.

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

2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 396.40 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139847863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).