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

C12H16F6O — CID 134224506

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCC(C1CC2CCC1C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O/c1-6(9-5-7-2-3-8(9)4-7)10(19,11(13,14)15)12(16,17)18/h6-9,19H,2-5H2,1H3
InChIKeyCRIKIDMUAKUFFO-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.91
Rot. Bonds2

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

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 134224506) has the molecular formula C12H16F6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID134224506
Molecular FormulaC12H16F6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCC(C1CC2CCC1C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O/c1-6(9-5-7-2-3-8(9)4-7)10(19,11(13,14)15)12(16,17)18/h6-9,19H,2-5H2,1H3
InChIKeyCRIKIDMUAKUFFO-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 134224506) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CC(C1CC2CCC1C2)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is CRIKIDMUAKUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O/c1-6(9-5-7-2-3-8(9)4-7)10(19,11(13,14)15)12(16,17)18/h6-9,19H,2-5H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 290.25 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 134224506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).