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

C14H20F6O2 — CID 59030178

IUPAC3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCC1C2CC(OC(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C14H20F6O2/c1-6-7(2)10-4-9(6)5-11(10)22-8(3)12(21,13(15,16)17)14(18,19)20/h6-11,21H,4-5H2,1-3H3
InChIKeyKHFKAEIKDBWTGN-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.93
Rot. Bonds3

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

3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 59030178) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID59030178
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCC1C2CC(OC(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C14H20F6O2/c1-6-7(2)10-4-9(6)5-11(10)22-8(3)12(21,13(15,16)17)14(18,19)20/h6-11,21H,4-5H2,1-3H3
InChIKeyKHFKAEIKDBWTGN-UHFFFAOYSA-N
XLogP3.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 59030178) is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CC1C2CC(OC(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is KHFKAEIKDBWTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O2/c1-6-7(2)10-4-9(6)5-11(10)22-8(3)12(21,13(15,16)17)14(18,19)20/h6-11,21H,4-5H2,1-3H3.
What are the key properties of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 334.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 59030178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).