3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole

C9H10F3N2O+ — CID 171048539

IUPAC3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESFC(F)(F)c1cc([C@@]23C[NH2+]C[C@@H]2C3)no1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8/h1,5,13H,2-4H2/p+1/t5-,8-/m0/s1
InChIKeyCVVQKDCBYGKXLW-XNCJUZBTSA-O
MW219.19 g/mol
LogP0.53
Rot. Bonds1

About 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 171048539) has the molecular formula C9H10F3N2O+ and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID171048539
Molecular FormulaC9H10F3N2O+
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESFC(F)(F)c1cc([C@@]23C[NH2+]C[C@@H]2C3)no1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8/h1,5,13H,2-4H2/p+1/t5-,8-/m0/s1
InChIKeyCVVQKDCBYGKXLW-XNCJUZBTSA-O
XLogP0.53
TPSA42.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole with MolForge

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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]-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
4-[5-(Trifluoromethyl)-1,2-oxazol-3-yl]piperidine hydrochloride
CID 154703246
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
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)isoxazole
CID 71250531
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-4-methyl-5-(trifluoromethyl)-1,2-oxazole
CID 71250535
3-(7-Azabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)-1,2-oxazole
CID 90736523
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)-1,2-oxazole;ethane;methane
CID 144520171
3-(3-Azabicyclo[3.1.0]hexan-1-yl)-5-(trifluoromethyl)isoxazole hydrochloride
CID 155894634

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 171048539) is 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole is FC(F)(F)c1cc([C@@]23C[NH2+]C[C@@H]2C3)no1.
What is the InChIKey of 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is CVVQKDCBYGKXLW-XNCJUZBTSA-O. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8/h1,5,13H,2-4H2/p+1/t5-,8-/m0/s1.
What are the key properties of 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 219.19 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-3-azoniabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 171048539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).