bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole

C12H13F5N2O — CID 168906775

IUPACbicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)Cn1ccc(C(F)(F)F)n1.O=C1CC2CC2C1
InChIInChI=1S/C6H5F5N2.C6H8O/c7-5(8)3-13-2-1-4(12-13)6(9,10)11;7-6-2-4-1-5(4)3-6/h1-2,5H,3H2;4-5H,1-3H2
InChIKeyZCTDZMRGONIUQV-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.15
Rot. Bonds2

About bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole

bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 168906775) has the molecular formula C12H13F5N2O and a molecular weight of 296.24 g/mol. Its IUPAC name is bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Namebicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole
PubChem CID168906775
Molecular FormulaC12H13F5N2O
Molecular Weight296.24 g/mol
Exact Mass296.09
IUPAC Namebicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)Cn1ccc(C(F)(F)F)n1.O=C1CC2CC2C1
InChIInChI=1S/C6H5F5N2.C6H8O/c7-5(8)3-13-2-1-4(12-13)6(9,10)11;7-6-2-4-1-5(4)3-6/h1-2,5H,3H2;4-5H,1-3H2
InChIKeyZCTDZMRGONIUQV-UHFFFAOYSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
CID 59556136
3-Methyl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-one
CID 79395661
5-Methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one
CID 123305458
2,2,2-Trifluoro-1-[1-methyl-2-(3-methylpyrazol-1-yl)cyclopropyl]ethanone
CID 123745151
3,3-Difluorobicyclo[3.1.0]hexane;ethane;methane;3-methyl-1-propan-2-ylpyrazole
CID 144866334
3-Ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one
CID 146203772
(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906734
Bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906911
Cyclohexanone;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168907215
1-[4-[3-(Difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
CID 170099025
4-[3-(Difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 175761389
4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 176652660

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole (CID 168906775) is bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole is FC(F)Cn1ccc(C(F)(F)F)n1.O=C1CC2CC2C1.
What is the InChIKey of bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is ZCTDZMRGONIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N2.C6H8O/c7-5(8)3-13-2-1-4(12-13)6(9,10)11;7-6-2-4-1-5(4)3-6/h1-2,5H,3H2;4-5H,1-3H2.
What are the key properties of bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole?
bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 296.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexan-3-one;1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168906775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).