(1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

C12H14ClF3N2O — CID 174213953

IUPAC(1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.FC(F)(F)c1cc(OCC2[C@H]3CNC[C@@H]23)ccn1
InChIInChI=1S/C12H13F3N2O.ClH/c13-12(14,15)11-3-7(1-2-17-11)18-6-10-8-4-16-5-9(8)10;/h1-3,8-10,16H,4-6H2;1H/t8-,9+,10?;
InChIKeySEICRZHWMLYZGM-CVLICLBHSA-N
MW294.70 g/mol
LogP2.37
Rot. Bonds3

About (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

(1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 174213953) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID174213953
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name(1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.FC(F)(F)c1cc(OCC2[C@H]3CNC[C@@H]23)ccn1
InChIInChI=1S/C12H13F3N2O.ClH/c13-12(14,15)11-3-7(1-2-17-11)18-6-10-8-4-16-5-9(8)10;/h1-3,8-10,16H,4-6H2;1H/t8-,9+,10?;
InChIKeySEICRZHWMLYZGM-CVLICLBHSA-N
XLogP2.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 174213953) is (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.FC(F)(F)c1cc(OCC2[C@H]3CNC[C@@H]23)ccn1.
What is the InChIKey of (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is SEICRZHWMLYZGM-CVLICLBHSA-N. The full InChI is InChI=1S/C12H13F3N2O.ClH/c13-12(14,15)11-3-7(1-2-17-11)18-6-10-8-4-16-5-9(8)10;/h1-3,8-10,16H,4-6H2;1H/t8-,9+,10?;.
What are the key properties of (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 294.70 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 174213953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).