1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline

C16H15Cl4N3O — CID 158132222

IUPAC1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline
SMILESN#CCCl.[2H]c1c([2H])c(C(=O)CCl)c(N)c([2H])c1Cl.[2H]c1c([2H])c(N)c([2H])c(Cl)c1[2H]
InChIInChI=1S/C8H7Cl2NO.C6H6ClN.C2H2ClN/c9-4-8(12)6-2-1-5(10)3-7(6)11;7-5-2-1-3-6(8)4-5;3-1-2-4/h1-3H,4,11H2;1-4H,8H2;1H2/i1D,2D,3D;1D,2D,3D,4D;
InChIKeyFSXMROBLXPWCBB-YCCGFTRMSA-N
MW414.17 g/mol
LogP5.01
Rot. Bonds2

About 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline

1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline (PubChem CID 158132222) has the molecular formula C16H15Cl4N3O and a molecular weight of 414.17 g/mol. Its IUPAC name is 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline.

Molecular Properties

Compound Name1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline
PubChem CID158132222
Molecular FormulaC16H15Cl4N3O
Molecular Weight414.17 g/mol
Exact Mass412.04
IUPAC Name1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline
SMILESN#CCCl.[2H]c1c([2H])c(C(=O)CCl)c(N)c([2H])c1Cl.[2H]c1c([2H])c(N)c([2H])c(Cl)c1[2H]
InChIInChI=1S/C8H7Cl2NO.C6H6ClN.C2H2ClN/c9-4-8(12)6-2-1-5(10)3-7(6)11;7-5-2-1-3-6(8)4-5;3-1-2-4/h1-3H,4,11H2;1-4H,8H2;1H2/i1D,2D,3D;1D,2D,3D,4D;
InChIKeyFSXMROBLXPWCBB-YCCGFTRMSA-N
XLogP5.01
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.17
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline?
The IUPAC name of 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline (CID 158132222) is 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline.
What is the SMILES notation for 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline?
The canonical SMILES for 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline is N#CCCl.[2H]c1c([2H])c(C(=O)CCl)c(N)c([2H])c1Cl.[2H]c1c([2H])c(N)c([2H])c(Cl)c1[2H].
What is the InChIKey of 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline?
The InChIKey is FSXMROBLXPWCBB-YCCGFTRMSA-N. The full InChI is InChI=1S/C8H7Cl2NO.C6H6ClN.C2H2ClN/c9-4-8(12)6-2-1-5(10)3-7(6)11;7-5-2-1-3-6(8)4-5;3-1-2-4/h1-3H,4,11H2;1-4H,8H2;1H2/i1D,2D,3D;1D,2D,3D,4D;.
What are the key properties of 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline?
1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline has a molecular weight of 414.17 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2-chloroethanone;2-chloroacetonitrile;3-chloro-2,4,5,6-tetradeuterioaniline is sourced from PubChem (CID 158132222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).