2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H28F4 — CID 22385286

IUPAC2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C25H28F4/c1-2-3-15-4-5-17-11-18(7-6-16(17)10-15)20-13-23(28)25(24(29)14-20)19-8-9-21(26)22(27)12-19/h8-9,12-18H,2-7,10-11H2,1H3
InChIKeyFCUAFUNUNXZADS-UHFFFAOYSA-N
MW404.49 g/mol
LogP8.01
Rot. Bonds4

About 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22385286) has the molecular formula C25H28F4 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22385286
Molecular FormulaC25H28F4
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C25H28F4/c1-2-3-15-4-5-17-11-18(7-6-16(17)10-15)20-13-23(28)25(24(29)14-20)19-8-9-21(26)22(27)12-19/h8-9,12-18H,2-7,10-11H2,1H3
InChIKeyFCUAFUNUNXZADS-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383401
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 158855287
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384679
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808973
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808917
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
2-[4-[2,6-difluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22384328
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22385286) is 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is FCUAFUNUNXZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4/c1-2-3-15-4-5-17-11-18(7-6-16(17)10-15)20-13-23(28)25(24(29)14-20)19-8-9-21(26)22(27)12-19/h8-9,12-18H,2-7,10-11H2,1H3.
What are the key properties of 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 404.49 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22385286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).