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

C26H29F5O — CID 22383228

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C26H29F5O/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)22-14-23(27)25(24(28)15-22)32-26(29,30)31/h6-9,14-16,19-21H,2-5,10-13H2,1H3
InChIKeyUPZOOZFGOXRQNA-UHFFFAOYSA-N
MW452.51 g/mol
LogP8.63
Rot. Bonds5

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

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383228) has the molecular formula C26H29F5O and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22383228
Molecular FormulaC26H29F5O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC2CC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C26H29F5O/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)22-14-23(27)25(24(28)15-22)32-26(29,30)31/h6-9,14-16,19-21H,2-5,10-13H2,1H3
InChIKeyUPZOOZFGOXRQNA-UHFFFAOYSA-N
XLogP8.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385097
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384206
(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383610
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837145
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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837586

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383228) is 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)CCC2C1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is UPZOOZFGOXRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O/c1-2-3-16-4-5-21-13-20(11-10-19(21)12-16)17-6-8-18(9-7-17)22-14-23(27)25(24(28)15-22)32-26(29,30)31/h6-9,14-16,19-21H,2-5,10-13H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 452.51 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).