1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one

C13H19F3O2 — CID 70955667

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one
SMILESCC(O)(CCC(=O)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-12(18,13(14,15)16)5-4-11(17)10-7-8-2-3-9(10)6-8/h8-10,18H,2-7H2,1H3
InChIKeyVMSRSOASXYFYMS-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.09
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one

1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one (PubChem CID 70955667) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one
PubChem CID70955667
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one
SMILESCC(O)(CCC(=O)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-12(18,13(14,15)16)5-4-11(17)10-7-8-2-3-9(10)6-8/h8-10,18H,2-7H2,1H3
InChIKeyVMSRSOASXYFYMS-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.09
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)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one (CID 70955667) is 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one is CC(O)(CCC(=O)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one?
The InChIKey is VMSRSOASXYFYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-12(18,13(14,15)16)5-4-11(17)10-7-8-2-3-9(10)6-8/h8-10,18H,2-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one?
1-(2-bicyclo[2.2.1]heptanyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one has a molecular weight of 264.29 g/mol, XLogP of 3.09, 4 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)-5,5,5-trifluoro-4-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 70955667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).