2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H16F6O2 — CID 20873007

IUPAC2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C2CC(OC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C12H16F6O2/c1-5-6(2)8-3-7(5)4-9(8)20-10(19,11(13,14)15)12(16,17)18/h5-9,19H,3-4H2,1-2H3
InChIKeyKXPQHNQZHHKYDY-UHFFFAOYSA-N
MW306.25 g/mol
LogP3.50
Rot. Bonds2

About 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 20873007) has the molecular formula C12H16F6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID20873007
Molecular FormulaC12H16F6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C2CC(OC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C12H16F6O2/c1-5-6(2)8-3-7(5)4-9(8)20-10(19,11(13,14)15)12(16,17)18/h5-9,19H,3-4H2,1-2H3
InChIKeyKXPQHNQZHHKYDY-UHFFFAOYSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-ol
CID 21111888
2-(6-Butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57676298
5,5-Difluoro-8,9-dimethyl-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]decan-4-ol
CID 57676401
3',3'-Difluoro-5,6-dimethyl-2'-(trifluoromethyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-ol
CID 57676528
5,5-Difluoro-9,10-dimethyl-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-ol
CID 57676551
5,5-Difluoro-6,9,10-trimethyl-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undecane-4,6-diol
CID 57676577
5,5-Difluoro-2,2,5',6'-tetramethyl-4-(trifluoromethyl)spiro[1,3-dioxane-6,2'-bicyclo[2.2.1]heptane]-4-ol
CID 57676642
5-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-ol
CID 57676693
5,5-Difluoro-9,10-dimethyl-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undecane-4,6-diol
CID 57676803
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
2-[5-Butan-2-yloxy-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57806680
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 20873007) is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1C2CC(OC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is KXPQHNQZHHKYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O2/c1-5-6(2)8-3-7(5)4-9(8)20-10(19,11(13,14)15)12(16,17)18/h5-9,19H,3-4H2,1-2H3.
What are the key properties of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 306.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 20873007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).