1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one

C12H14F6O2 — CID 59343006

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
SMILESO=C(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H14F6O2/c13-11(14,15)10(20,12(16,17)18)5-9(19)8-4-6-1-2-7(8)3-6/h6-8,20H,1-5H2
InChIKeyJTFHKLACXOKWSV-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.24
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one

1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one (PubChem CID 59343006) has the molecular formula C12H14F6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
PubChem CID59343006
Molecular FormulaC12H14F6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
SMILESO=C(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H14F6O2/c13-11(14,15)10(20,12(16,17)18)5-9(19)8-4-6-1-2-7(8)3-6/h6-8,20H,1-5H2
InChIKeyJTFHKLACXOKWSV-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one (CID 59343006) is 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one is O=C(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one?
The InChIKey is JTFHKLACXOKWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2/c13-11(14,15)10(20,12(16,17)18)5-9(19)8-4-6-1-2-7(8)3-6/h6-8,20H,1-5H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one?
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one has a molecular weight of 304.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one is sourced from PubChem (CID 59343006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).