trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one

C13H16ClNO2 — CID 13307517

IUPACtrans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one
SMILESCN[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O
InChIInChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/t11-,13+/m0/s1
InChIKeyWAXHSFGMMWDOAE-WCQYABFASA-N
MW253.73 g/mol
LogP1.87
Rot. Bonds2

About trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one

trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one (PubChem CID 13307517) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one
PubChem CID13307517
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nametrans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one
SMILESCN[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O
InChIInChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/t11-,13+/m0/s1
InChIKeyWAXHSFGMMWDOAE-WCQYABFASA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one?
The IUPAC name of trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one (CID 13307517) is trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one?
The canonical SMILES for trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one is CN[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O.
What is the InChIKey of trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one?
The InChIKey is WAXHSFGMMWDOAE-WCQYABFASA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3/t11-,13+/m0/s1.
What are the key properties of trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one?
trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one has a molecular weight of 253.73 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6S)-2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 13307517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).