6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one

C11H12F6O2 — CID 58776736

IUPAC6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C11H12F6O2/c12-10(13,14)9(19,11(15,16)17)4-6-1-5-2-7(6)8(18)3-5/h5-7,19H,1-4H2
InChIKeyXLWZFDREUOBSGV-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.85
Rot. Bonds2

About 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one

6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 58776736) has the molecular formula C11H12F6O2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one
PubChem CID58776736
Molecular FormulaC11H12F6O2
Molecular Weight290.20 g/mol
Exact Mass290.07
IUPAC Name6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C11H12F6O2/c12-10(13,14)9(19,11(15,16)17)4-6-1-5-2-7(6)8(18)3-5/h5-7,19H,1-4H2
InChIKeyXLWZFDREUOBSGV-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Norbornanone, 3-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propyl)-
CID 98981
rac-(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo(2.2.1)heptan-2-one
CID 138987792
rac-(1R,2S,4R)-6,6-difluorobicyclo(2.2.1)heptane-2-carboxylic acid
CID 145874591
2-(Bicyclo(2.2.1)heptan-2-yl)-2,2-difluoroacetic acid
CID 165696872
3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 57673584
1-(2-Bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-1-one
CID 57892839
1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
CID 59343006
1-[3,4-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
CID 59850716
3-(Trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 69615813
1-(2-Bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one
CID 70955667
3-Methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one
CID 87268845
10-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)tricyclo[6.2.1.02,7]undecan-4-one
CID 89185417

Frequently Asked Questions

What is the IUPAC name of 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one (CID 58776736) is 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one is O=C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is XLWZFDREUOBSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O2/c12-10(13,14)9(19,11(15,16)17)4-6-1-5-2-7(6)8(18)3-5/h5-7,19H,1-4H2.
What are the key properties of 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one?
6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 290.20 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58776736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).