2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H27F3 — CID 139868531

IUPAC2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CC1CCC2CC(c3ccc(-c4ccc(C)c(F)c4F)cc3F)CCC2C1
InChIInChI=1S/C25H27F3/c1-3-16-5-6-18-13-19(8-7-17(18)12-16)21-11-9-20(14-23(21)26)22-10-4-15(2)24(27)25(22)28/h3-4,9-11,14,16-19H,1,5-8,12-13H2,2H3
InChIKeyBVGPQLYMHGATTO-UHFFFAOYSA-N
MW384.49 g/mol
LogP7.57
Rot. Bonds3

About 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868531) has the molecular formula C25H27F3 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868531
Molecular FormulaC25H27F3
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CC1CCC2CC(c3ccc(-c4ccc(C)c(F)c4F)cc3F)CCC2C1
InChIInChI=1S/C25H27F3/c1-3-16-5-6-18-13-19(8-7-17(18)12-16)21-11-9-20(14-23(21)26)22-10-4-15(2)24(27)25(22)28/h3-4,9-11,14,16-19H,1,5-8,12-13H2,2H3
InChIKeyBVGPQLYMHGATTO-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-6-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870002
2-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867990
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67730332
2-but-3-enyl-6-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866673
2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868644
2-[2,3-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868679
2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870497
2-ethenyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870057
2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867083
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
2-(4-ethenylcyclohexyl)-6-(2-fluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868531) is 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC2CC(c3ccc(-c4ccc(C)c(F)c4F)cc3F)CCC2C1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is BVGPQLYMHGATTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3/c1-3-16-5-6-18-13-19(8-7-17(18)12-16)21-11-9-20(14-23(21)26)22-10-4-15(2)24(27)25(22)28/h3-4,9-11,14,16-19H,1,5-8,12-13H2,2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 384.49 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).