2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one

C12H14ClNO2 — CID 140823420

IUPAC2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one
SMILES[2H]C1([2H])CC(O)C(=O)C(N)(c2ccccc2Cl)C1([2H])[2H]
InChIInChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2/i3D2,7D2
InChIKeyCFBVGSWSOJBYGC-VAYLYGBQSA-N
MW243.73 g/mol
LogP1.61
Rot. Bonds1

About 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one

2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one (PubChem CID 140823420) has the molecular formula C12H14ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one
PubChem CID140823420
Molecular FormulaC12H14ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one
SMILES[2H]C1([2H])CC(O)C(=O)C(N)(c2ccccc2Cl)C1([2H])[2H]
InChIInChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2/i3D2,7D2
InChIKeyCFBVGSWSOJBYGC-VAYLYGBQSA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one
CID 137472228
cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 157474660
(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one
CID 170290015
(2S,4S,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-propan-2-ylcyclohexan-1-one
CID 137472240
6-amino-6-(2-chlorophenyl)-3,5,5-trideuteriocyclohex-2-en-1-one
CID 140823427
2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 145314644
trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 126620286
6-amino-6-(2-chlorophenyl)-3,4,4-trideuteriocyclohex-2-en-1-one
CID 140823419
6-amino-6-(2-chlorophenyl)-3-deuteriocyclohex-2-en-1-one
CID 140823434
2-amino-6-hydroxy-2-phenylcyclohexan-1-one
CID 166722328
3-amino-3-(2-chlorophenyl)cyclobutan-1-one
CID 115020473

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one?
The IUPAC name of 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one (CID 140823420) is 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one?
The canonical SMILES for 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one is [2H]C1([2H])CC(O)C(=O)C(N)(c2ccccc2Cl)C1([2H])[2H].
What is the InChIKey of 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one?
The InChIKey is CFBVGSWSOJBYGC-VAYLYGBQSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2/i3D2,7D2.
What are the key properties of 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one?
2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one has a molecular weight of 243.73 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 140823420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).