2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C26H33F5O — CID 22045362

About 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 22045362) has the molecular formula C26H33F5O and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
• PubChem CID: 22045362
• Molecular Formula: C26H33F5O
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.25
• IUPAC Name: 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
• SMILES: CCC/C=C/C1CCC2C(CCC3CC(c4cc(F)c(OC(F)(F)F)c(F)c4)CCC32)C1
• InChI: InChI=1S/C26H33F5O/c1-2-3-4-5-16-6-10-21-18(12-16)7-8-19-13-17(9-11-22(19)21)20-14-23(27)25(24(28)15-20)32-26(29,30)31/h4-5,14-19,21-22H,2-3,6-13H2,1H3/b5-4+
• InChIKey: FMFFEVHIFLERCT-SNAWJCMRSA-N
• XLogP: 8.55
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	8.55
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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?

The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 22045362) is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?

The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCC/C=C/C1CCC2C(CCC3CC(c4cc(F)c(OC(F)(F)F)c(F)c4)CCC32)C1.

What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?

The InChIKey is FMFFEVHIFLERCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H33F5O/c1-2-3-4-5-16-6-10-21-18(12-16)7-8-19-13-17(9-11-22(19)21)20-14-23(27)25(24(28)15-20)32-26(29,30)31/h4-5,14-19,21-22H,2-3,6-13H2,1H3/b5-4+.

What are the key properties of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 456.54 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 22045362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).