2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C17H24F8O — CID 22887504

IUPAC2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(F)(F)CC
InChIInChI=1S/C17H24F8O/c1-3-11-9-5-10(7-15(26,16(20,21)22)17(23,24)25)12(6-9)13(11)8-14(18,19)4-2/h9-13,26H,3-8H2,1-2H3
InChIKeyRNBHRTKHXAGGRK-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.97
Rot. Bonds6

About 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 22887504) has the molecular formula C17H24F8O and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID22887504
Molecular FormulaC17H24F8O
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(F)(F)CC
InChIInChI=1S/C17H24F8O/c1-3-11-9-5-10(7-15(26,16(20,21)22)17(23,24)25)12(6-9)13(11)8-14(18,19)4-2/h9-13,26H,3-8H2,1-2H3
InChIKeyRNBHRTKHXAGGRK-UHFFFAOYSA-N
XLogP5.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 22887504) is 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(F)(F)CC.
What is the InChIKey of 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RNBHRTKHXAGGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O/c1-3-11-9-5-10(7-15(26,16(20,21)22)17(23,24)25)12(6-9)13(11)8-14(18,19)4-2/h9-13,26H,3-8H2,1-2H3.
What are the key properties of 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 396.36 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,2-difluorobutyl)-5-ethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 22887504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).