2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one

C12H14ClNO — CID 140823388

IUPAC2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one
SMILES[2H]c1c([2H])c([2H])c(C2(N)C(=O)CCCC2([2H])[2H])c(Cl)c1[2H]
InChIInChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2/i1D,2D,5D,6D,8D2
InChIKeyBEQZHFIKTBVCAU-RYOJGUIOSA-N
MW229.74 g/mol
LogP2.64
Rot. Bonds1

About 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one

2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one (PubChem CID 140823388) has the molecular formula C12H14ClNO and a molecular weight of 229.74 g/mol. Its IUPAC name is 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one
PubChem CID140823388
Molecular FormulaC12H14ClNO
Molecular Weight229.74 g/mol
Exact Mass229.11
IUPAC Name2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one
SMILES[2H]c1c([2H])c([2H])c(C2(N)C(=O)CCCC2([2H])[2H])c(Cl)c1[2H]
InChIInChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2/i1D,2D,5D,6D,8D2
InChIKeyBEQZHFIKTBVCAU-RYOJGUIOSA-N
XLogP2.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one?
The IUPAC name of 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one (CID 140823388) is 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one.
What is the SMILES notation for 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one?
The canonical SMILES for 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one is [2H]c1c([2H])c([2H])c(C2(N)C(=O)CCCC2([2H])[2H])c(Cl)c1[2H].
What is the InChIKey of 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one?
The InChIKey is BEQZHFIKTBVCAU-RYOJGUIOSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2/i1D,2D,5D,6D,8D2.
What are the key properties of 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one?
2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one has a molecular weight of 229.74 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-3,3-dideuteriocyclohexan-1-one is sourced from PubChem (CID 140823388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).