4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile

C27H38F2N6O3Si — CID 159339258

IUPAC4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile
SMILESC[Si](C)(C)C#N.[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H].[2H]C([2H])([2H])NC(=O)c1ccc(N)cc1F.[2H]C([2H])([2H])NC(=O)c1ccc(NC(C)(C)C#N)cc1F
InChIInChI=1S/C12H14FN3O.C8H9FN2O.C4H9NSi.C3H6O/c1-12(2,7-14)16-8-4-5-9(10(13)6-8)11(17)15-3;1-11-8(12)6-3-2-5(10)4-7(6)9;1-6(2,3)4-5;1-3(2)4/h4-6,16H,1-3H3,(H,15,17);2-4H,10H2,1H3,(H,11,12);1-3H3;1-2H3/i3D3;1D3;;1D3,2D3
InChIKeyLFXWQSJTQWWKNK-QOXKFWBRSA-N
MW572.80 g/mol
LogP4.65
Rot. Bonds8

About 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile

4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile (PubChem CID 159339258) has the molecular formula C27H38F2N6O3Si and a molecular weight of 572.80 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile.

Molecular Properties

Compound Name4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile
PubChem CID159339258
Molecular FormulaC27H38F2N6O3Si
Molecular Weight572.80 g/mol
Exact Mass572.35
IUPAC Name4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile
SMILESC[Si](C)(C)C#N.[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H].[2H]C([2H])([2H])NC(=O)c1ccc(N)cc1F.[2H]C([2H])([2H])NC(=O)c1ccc(NC(C)(C)C#N)cc1F
InChIInChI=1S/C12H14FN3O.C8H9FN2O.C4H9NSi.C3H6O/c1-12(2,7-14)16-8-4-5-9(10(13)6-8)11(17)15-3;1-11-8(12)6-3-2-5(10)4-7(6)9;1-6(2,3)4-5;1-3(2)4/h4-6,16H,1-3H3,(H,15,17);2-4H,10H2,1H3,(H,11,12);1-3H3;1-2H3/i3D3;1D3;;1D3,2D3
InChIKeyLFXWQSJTQWWKNK-QOXKFWBRSA-N
XLogP4.65
TPSA160.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.80
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile?
The IUPAC name of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile (CID 159339258) is 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile.
What is the SMILES notation for 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile?
The canonical SMILES for 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile is C[Si](C)(C)C#N.[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H].[2H]C([2H])([2H])NC(=O)c1ccc(N)cc1F.[2H]C([2H])([2H])NC(=O)c1ccc(NC(C)(C)C#N)cc1F.
What is the InChIKey of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile?
The InChIKey is LFXWQSJTQWWKNK-QOXKFWBRSA-N. The full InChI is InChI=1S/C12H14FN3O.C8H9FN2O.C4H9NSi.C3H6O/c1-12(2,7-14)16-8-4-5-9(10(13)6-8)11(17)15-3;1-11-8(12)6-3-2-5(10)4-7(6)9;1-6(2,3)4-5;1-3(2)4/h4-6,16H,1-3H3,(H,15,17);2-4H,10H2,1H3,(H,11,12);1-3H3;1-2H3/i3D3;1D3;;1D3,2D3.
What are the key properties of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile?
4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile has a molecular weight of 572.80 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;4-(2-cyanopropan-2-ylamino)-2-fluoro-N-(trideuteriomethyl)benzamide;1,1,1,3,3,3-hexadeuteriopropan-2-one;trimethylsilylformonitrile is sourced from PubChem (CID 159339258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).