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

C26H30F4 — CID 22383401

IUPAC2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C26H30F4/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)21-14-24(29)26(25(30)15-21)20-9-10-22(27)23(28)13-20/h9-10,13-19H,2-8,11-12H2,1H3
InChIKeyKUCFMPHBMICYDU-UHFFFAOYSA-N
MW418.52 g/mol
LogP8.40
Rot. Bonds5

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

2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383401) has the molecular formula C26H30F4 and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22383401
Molecular FormulaC26H30F4
Molecular Weight418.52 g/mol
Exact Mass418.23
IUPAC Name2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C26H30F4/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)21-14-24(29)26(25(30)15-21)20-9-10-22(27)23(28)13-20/h9-10,13-19H,2-8,11-12H2,1H3
InChIKeyKUCFMPHBMICYDU-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286
(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-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
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
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808892
2-butyl-6-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384167
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 158855287
(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808914
2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22383809
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
2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20808879

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383401) is 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is KUCFMPHBMICYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4/c1-2-3-4-16-5-6-18-12-19(8-7-17(18)11-16)21-14-24(29)26(25(30)15-21)20-9-10-22(27)23(28)13-20/h9-10,13-19H,2-8,11-12H2,1H3.
What are the key properties of 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 418.52 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).