2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H30F4 — CID 139869071

About 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869071) has the molecular formula C27H30F4 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869071
• Molecular Formula: C27H30F4
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.23
• IUPAC Name: 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCC1CCC2CC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C27H30F4/c1-2-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-23(24(28)14-21)22-15-25(29)27(31)26(30)16-22/h2-3,10-11,14-20H,4-9,12-13H2,1H3/b3-2+
• InChIKey: BHDFXHQAWGDABO-NSCUHMNNSA-N
• XLogP: 8.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869071) is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCC1CCC2CC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CCC2C1.

What is the InChIKey of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is BHDFXHQAWGDABO-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H30F4/c1-2-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-23(24(28)14-21)22-15-25(29)27(31)26(30)16-22/h2-3,10-11,14-20H,4-9,12-13H2,1H3/b3-2+.

What are the key properties of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 430.53 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).