(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

C12H13ClF3NO — CID 166708564

IUPAC(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.FC(F)(F)Oc1cccc(C2[C@H]3CNC[C@@H]23)c1
InChIInChI=1S/C12H12F3NO.ClH/c13-12(14,15)17-8-3-1-2-7(4-8)11-9-5-16-6-10(9)11;/h1-4,9-11,16H,5-6H2;1H/t9-,10+,11?;
InChIKeyIHZOCOLSBIGSQQ-DIVWUKMWSA-N
MW279.69 g/mol
LogP2.94
Rot. Bonds2

About (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 166708564) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID166708564
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.FC(F)(F)Oc1cccc(C2[C@H]3CNC[C@@H]23)c1
InChIInChI=1S/C12H12F3NO.ClH/c13-12(14,15)17-8-3-1-2-7(4-8)11-9-5-16-6-10(9)11;/h1-4,9-11,16H,5-6H2;1H/t9-,10+,11?;
InChIKeyIHZOCOLSBIGSQQ-DIVWUKMWSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 166708564) is (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.FC(F)(F)Oc1cccc(C2[C@H]3CNC[C@@H]23)c1.
What is the InChIKey of (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is IHZOCOLSBIGSQQ-DIVWUKMWSA-N. The full InChI is InChI=1S/C12H12F3NO.ClH/c13-12(14,15)17-8-3-1-2-7(4-8)11-9-5-16-6-10(9)11;/h1-4,9-11,16H,5-6H2;1H/t9-,10+,11?;.
What are the key properties of (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 279.69 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 166708564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).