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

C9H10ClF3N2O — CID 170959629

IUPAC3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride
SMILESCl.FC(F)(F)c1cc([C@@]23CNC[C@@H]2C3)no1
InChIInChI=1S/C9H9F3N2O.ClH/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;/h1,5,13H,2-4H2;1H/t5-,8-;/m0./s1
InChIKeyYGEKOGFWARKISK-XMLTWROESA-N
MW254.64 g/mol
LogP1.98
Rot. Bonds1

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

3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride (PubChem CID 170959629) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride
PubChem CID170959629
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride
SMILESCl.FC(F)(F)c1cc([C@@]23CNC[C@@H]2C3)no1
InChIInChI=1S/C9H9F3N2O.ClH/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;/h1,5,13H,2-4H2;1H/t5-,8-;/m0./s1
InChIKeyYGEKOGFWARKISK-XMLTWROESA-N
XLogP1.98
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?
The IUPAC name of 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride (CID 170959629) is 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride is Cl.FC(F)(F)c1cc([C@@]23CNC[C@@H]2C3)no1.
What is the InChIKey of 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?
The InChIKey is YGEKOGFWARKISK-XMLTWROESA-N. The full InChI is InChI=1S/C9H9F3N2O.ClH/c10-9(11,12)7-1-6(14-15-7)8-2-5(8)3-13-4-8;/h1,5,13H,2-4H2;1H/t5-,8-;/m0./s1.
What are the key properties of 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride?
3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride has a molecular weight of 254.64 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-3-azabicyclo[3.1.0]hexan-1-yl]-5-(trifluoromethyl)-1,2-oxazole;hydrochloride is sourced from PubChem (CID 170959629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).