2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H32F4 — CID 58839855

IUPAC2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(CCc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C27H32F4/c1-2-3-17-6-9-21-13-18(7-10-20(21)12-17)4-5-19-8-11-23(24(28)14-19)22-15-25(29)27(31)26(30)16-22/h8,11,14-18,20-21H,2-7,9-10,12-13H2,1H3
InChIKeyAYUWQNHNOXUKSF-UHFFFAOYSA-N
MW432.55 g/mol
LogP8.48
Rot. Bonds6

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

2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 58839855) has the molecular formula C27H32F4 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID58839855
Molecular FormulaC27H32F4
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(CCc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C27H32F4/c1-2-3-17-6-9-21-13-18(7-10-20(21)12-17)4-5-19-8-11-23(24(28)14-19)22-15-25(29)27(31)26(30)16-22/h8,11,14-18,20-21H,2-7,9-10,12-13H2,1H3
InChIKeyAYUWQNHNOXUKSF-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane
CID 58555817
1,3-difluoro-5-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59246928
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810720
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene
CID 58555455
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
CID 18720734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 58839855) is 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(CCc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is AYUWQNHNOXUKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4/c1-2-3-17-6-9-21-13-18(7-10-20(21)12-17)4-5-19-8-11-23(24(28)14-19)22-15-25(29)27(31)26(30)16-22/h8,11,14-18,20-21H,2-7,9-10,12-13H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 432.55 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 58839855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).