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

C18H25F9O2 — CID 58776759

IUPAC1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]propan-2-ol
SMILESCCC(C)(CC1(C)CC2CC(OCC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C18H25F9O2/c1-4-14(3,16(19,20)21)8-13(2)7-10-5-11(13)12(6-10)29-9-15(28,17(22,23)24)18(25,26)27/h10-12,28H,4-9H2,1-3H3
InChIKeyFZGRUXBFLSZPER-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.03
Rot. Bonds6

About 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

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 (PubChem CID 58776759) has the molecular formula C18H25F9O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]propan-2-ol
PubChem CID58776759
Molecular FormulaC18H25F9O2
Molecular Weight444.38 g/mol
Exact Mass444.17
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]propan-2-ol
SMILESCCC(C)(CC1(C)CC2CC(OCC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C18H25F9O2/c1-4-14(3,16(19,20)21)8-13(2)7-10-5-11(13)12(6-10)29-9-15(28,17(22,23)24)18(25,26)27/h10-12,28H,4-9H2,1-3H3
InChIKeyFZGRUXBFLSZPER-UHFFFAOYSA-N
XLogP6.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

1-[(1-{[(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl]oxy}propan-2-yl)oxy]propan-2-ol
CID 165362672
2-Methyl-3-(2,2,3,3-tetrafluoro-4-methoxycyclobutyl)oxybicyclo[2.2.1]heptane
CID 20759712
2-(6-Butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57676298
2-[1,1,1,3,3,3-Hexafluoro-2-[6-[1-hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]-2-bicyclo[2.2.1]heptanyl]propan-2-yl]oxyethanol
CID 57806658
2-[[5-Butan-2-yloxy-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57806673
1,1,1,3,3,3-Hexafluoro-2-[[6-methyl-5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxymethyl]propan-2-ol
CID 57841687
2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57841688
2-(6-Butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58051830
3-[4-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 58186421
3-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 58186423
2-[1,1,1-Trifluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyethanol
CID 58205689
2-[1,1,1-Trifluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyethanol
CID 58205841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC1(C)CC2CC(OCC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FZGRUXBFLSZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O2/c1-4-14(3,16(19,20)21)8-13(2)7-10-5-11(13)12(6-10)29-9-15(28,17(22,23)24)18(25,26)27/h10-12,28H,4-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 444.38 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58776759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).