2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol

C13H15Cl2NO — CID 45380185

IUPAC2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol
SMILESOCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c14-11-2-1-8(5-12(11)15)13-7-16-6-10(13)9(13)3-4-17/h1-2,5,9-10,16-17H,3-4,6-7H2/t9-,10-,13-/m0/s1
InChIKeyZVZFXZCYKJIUGR-KWBADKCTSA-N
MW272.17 g/mol
LogP2.46
Rot. Bonds3

About 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol

2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol (PubChem CID 45380185) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol
PubChem CID45380185
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol
SMILESOCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c14-11-2-1-8(5-12(11)15)13-7-16-6-10(13)9(13)3-4-17/h1-2,5,9-10,16-17H,3-4,6-7H2/t9-,10-,13-/m0/s1
InChIKeyZVZFXZCYKJIUGR-KWBADKCTSA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol?
The IUPAC name of 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol (CID 45380185) is 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol.
What is the SMILES notation for 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol?
The canonical SMILES for 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol is OCC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol?
The InChIKey is ZVZFXZCYKJIUGR-KWBADKCTSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c14-11-2-1-8(5-12(11)15)13-7-16-6-10(13)9(13)3-4-17/h1-2,5,9-10,16-17H,3-4,6-7H2/t9-,10-,13-/m0/s1.
What are the key properties of 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol?
2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol has a molecular weight of 272.17 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanol is sourced from PubChem (CID 45380185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).