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

C25H27F5O — CID 22384069

IUPAC2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CCC2CC(c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C25H27F5O/c1-2-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-21(22(26)13-19)20-8-10-24(23(27)14-20)31-25(28,29)30/h7-10,13-18H,2-6,11-12H2,1H3
InChIKeyVTOSKOYWRNJEKK-UHFFFAOYSA-N
MW438.48 g/mol
LogP8.24
Rot. Bonds4

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

2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384069) has the molecular formula C25H27F5O and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384069
Molecular FormulaC25H27F5O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCC1CCC2CC(c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C25H27F5O/c1-2-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-21(22(26)13-19)20-8-10-24(23(27)14-20)31-25(28,29)30/h7-10,13-18H,2-6,11-12H2,1H3
InChIKeyVTOSKOYWRNJEKK-UHFFFAOYSA-N
XLogP8.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383102
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870233
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-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385033
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467
4-cyclobutyl-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 162562342
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809401
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-phenylmethoxyphenyl)-3-fluorophenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809063

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384069) is 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCC1CCC2CC(c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VTOSKOYWRNJEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O/c1-2-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-21(22(26)13-19)20-8-10-24(23(27)14-20)31-25(28,29)30/h7-10,13-18H,2-6,11-12H2,1H3.
What are the key properties of 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.48 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).