(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one

C16H20ClNO — CID 175247775

IUPAC(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one
SMILES[2H]C1([2H])CCC[C@](NCC2CC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C16H20ClNO/c17-14-6-2-1-5-13(14)16(18-11-12-8-9-12)10-4-3-7-15(16)19/h1-2,5-6,12,18H,3-4,7-11H2/t16-/m0/s1/i7D2
InChIKeyYFQQMKUESHERIX-SHNWJHRKSA-N
MW279.81 g/mol
LogP3.68
Rot. Bonds4

About (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one

(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one (PubChem CID 175247775) has the molecular formula C16H20ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one
PubChem CID175247775
Molecular FormulaC16H20ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one
SMILES[2H]C1([2H])CCC[C@](NCC2CC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C16H20ClNO/c17-14-6-2-1-5-13(14)16(18-11-12-8-9-12)10-4-3-7-15(16)19/h1-2,5-6,12,18H,3-4,7-11H2/t16-/m0/s1/i7D2
InChIKeyYFQQMKUESHERIX-SHNWJHRKSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-chlorophenyl)-6,6-dideuterio-2-(methylamino)cyclohexan-1-one
CID 140925792
2-(2-chlorophenyl)-2-(cyclopropylamino)cyclohexan-1-one
CID 175247770
2-(2-chlorophenyl)-2-(trideuteriomethylamino)cyclohexan-1-one;hydrochloride
CID 117065469
methyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]pentanoate;hydrochloride
CID 71769911
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
CID 138596675
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
(2R)-2-(2-chlorophenyl)-6-methyl-2-(methylamino)cyclohexan-1-one
CID 176774253
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
CID 91753398
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]methanesulfonamide
CID 126521615
2-amino-2-(2-chlorophenyl)cyclohexan-1-one;hydrochloride
CID 25195026
methyl N-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methyl]carbamate
CID 142619997
[1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamic acid
CID 155683006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one (CID 175247775) is (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one is [2H]C1([2H])CCC[C@](NCC2CC2)(c2ccccc2Cl)C1=O.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one?
The InChIKey is YFQQMKUESHERIX-SHNWJHRKSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-14-6-2-1-5-13(14)16(18-11-12-8-9-12)10-4-3-7-15(16)19/h1-2,5-6,12,18H,3-4,7-11H2/t16-/m0/s1/i7D2.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one?
(2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-(cyclopropylmethylamino)-6,6-dideuteriocyclohexan-1-one is sourced from PubChem (CID 175247775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).