cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole

C13H19F3N2O — CID 168907215

IUPACcyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1ccc(C(F)(F)F)n1.O=C1CCCCC1
InChIInChI=1S/C7H9F3N2.C6H10O/c1-5(2)12-4-3-6(11-12)7(8,9)10;7-6-4-2-1-3-5-6/h3-5H,1-2H3;1-5H2
InChIKeyHTKRBCBSKDBKFX-UHFFFAOYSA-N
MW276.30 g/mol
LogP4.00
Rot. Bonds1

About cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole

cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 168907215) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Namecyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID168907215
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Namecyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1ccc(C(F)(F)F)n1.O=C1CCCCC1
InChIInChI=1S/C7H9F3N2.C6H10O/c1-5(2)12-4-3-6(11-12)7(8,9)10;7-6-4-2-1-3-5-6/h3-5H,1-2H3;1-5H2
InChIKeyHTKRBCBSKDBKFX-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 168907215) is cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1ccc(C(F)(F)F)n1.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is HTKRBCBSKDBKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2.C6H10O/c1-5(2)12-4-3-6(11-12)7(8,9)10;7-6-4-2-1-3-5-6/h3-5H,1-2H3;1-5H2.
What are the key properties of cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 276.30 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168907215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).