3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane

C12H19F3N2O — CID 144520171

IUPAC3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane
SMILESC.CC.FC(F)(F)c1cc(C23CNCC2C3)no1
InChIInChI=1S/C9H9F3N2O.C2H6.CH4/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;1-2;/h1,5,13H,2-4H2;1-2H3;1H4
InChIKeyUASIRJDCAPSATF-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.22
Rot. Bonds1

About 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane

3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane (PubChem CID 144520171) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane.

Molecular Properties

Compound Name3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane
PubChem CID144520171
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane
SMILESC.CC.FC(F)(F)c1cc(C23CNCC2C3)no1
InChIInChI=1S/C9H9F3N2O.C2H6.CH4/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;1-2;/h1,5,13H,2-4H2;1-2H3;1H4
InChIKeyUASIRJDCAPSATF-UHFFFAOYSA-N
XLogP3.22
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-Methylisoxazol-5-yl)-6-aza-bicyclo[2.2.1]heptane
CID 21574409
N-[4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 156077256
N-[4-[2-[(1R,5R)-1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]cyclohexyl]-1-ethyl-6-oxopyridine-2-carboxamide
CID 156077332
N-tert-butyl-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 25313431
N-[(1S,3S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethylcyclobutyl]-1-methylpiperidin-4-amine
CID 56774053
trans-(1S,3S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
CID 56774184
4-[5-(Trifluoromethyl)-1,2-oxazol-3-yl]piperidine hydrochloride
CID 154703246
3-Methyl-5-(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)-1,2-oxazole
CID 44295124
2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N,N-diethylacetamide
CID 26742881
trans-(1S,3S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
CID 56774077
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-4-(trifluoromethyl)-1,2-oxazole
CID 71250492
Tert-butyl 1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250511

Frequently Asked Questions

What is the IUPAC name of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane?
The IUPAC name of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane (CID 144520171) is 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane.
What is the SMILES notation for 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane?
The canonical SMILES for 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane is C.CC.FC(F)(F)c1cc(C23CNCC2C3)no1.
What is the InChIKey of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane?
The InChIKey is UASIRJDCAPSATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O.C2H6.CH4/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;1-2;/h1,5,13H,2-4H2;1-2H3;1H4.
What are the key properties of 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane?
3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane has a molecular weight of 264.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane is sourced from PubChem (CID 144520171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).