2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane

C20H29F7O — CID 91332914

IUPAC2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCCC1CC(C(C)(F)F)C(F)(F)C(OC2CC3CCC2C3(C)C)(C(F)(F)F)C1
InChIInChI=1S/C20H29F7O/c1-5-11-8-15(17(4,21)22)19(23,24)18(10-11,20(25,26)27)28-14-9-12-6-7-13(14)16(12,2)3/h11-15H,5-10H2,1-4H3
InChIKeyBCRSMAQXANNNQO-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.86
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane

2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane (PubChem CID 91332914) has the molecular formula C20H29F7O and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
PubChem CID91332914
Molecular FormulaC20H29F7O
Molecular Weight418.44 g/mol
Exact Mass418.21
IUPAC Name2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCCC1CC(C(C)(F)F)C(F)(F)C(OC2CC3CCC2C3(C)C)(C(F)(F)F)C1
InChIInChI=1S/C20H29F7O/c1-5-11-8-15(17(4,21)22)19(23,24)18(10-11,20(25,26)27)28-14-9-12-6-7-13(14)16(12,2)3/h11-15H,5-10H2,1-4H3
InChIKeyBCRSMAQXANNNQO-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononoxy)-2,3-dimethylbicyclo[2.2.1]heptane
CID 57940005
2,3-Dimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
CID 57940022
2-(3,5-Diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 58205766
2-(3,5-Diethyl-3-fluoro-1-methylcyclohexyl)oxybicyclo[2.2.1]heptane
CID 58205774
2-(3,4-Diethyl-3-fluoro-1-methylcyclopentyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 58205794
2-[(2-Methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
CID 58436012
1,1,1,3,3,3-Hexafluoro-2-[[6-methyl-6-[2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]propan-2-ol
CID 58776759
2-(4-Ethyl-2,2,3,3-tetrafluorocyclobutyl)oxy-3-methylbicyclo[2.2.1]heptane
CID 59041443
2,3-Dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane
CID 59126170
9-(1,1,1-Trifluoro-2-methylbutan-2-yl)oxytricyclo[6.2.1.02,7]undecane
CID 59422972
2-[2,2,4,4,7-Pentafluoro-5-(trifluoromethyl)nonan-5-yl]oxybicyclo[2.2.1]heptane
CID 60034426
2-[3-(1,1-Difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(trifluoromethyl)cyclopentyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 60034482

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane (CID 91332914) is 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane is CCC1CC(C(C)(F)F)C(F)(F)C(OC2CC3CCC2C3(C)C)(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane?
The InChIKey is BCRSMAQXANNNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F7O/c1-5-11-8-15(17(4,21)22)19(23,24)18(10-11,20(25,26)27)28-14-9-12-6-7-13(14)16(12,2)3/h11-15H,5-10H2,1-4H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane?
2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane has a molecular weight of 418.44 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 91332914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).