acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile

C29H41F2N6O5Si+ — CID 158405960

IUPACacetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile
SMILESCC(=O)O.CNC(=O)c1ccc(N)cc1F.C[Si](C)(C)C#N.[C-]#[N+]C(C)(C)Nc1ccc(C(=O)NC)c(F)c1.[CH2+]C(C)=O
InChIInChI=1S/C12H14FN3O.C8H9FN2O.C4H9NSi.C3H5O.C2H4O2/c1-12(2,15-4)16-8-5-6-9(10(13)7-8)11(17)14-3;1-11-8(12)6-3-2-5(10)4-7(6)9;1-6(2,3)4-5;1-3(2)4;1-2(3)4/h5-7,16H,1-3H3,(H,14,17);2-4H,10H2,1H3,(H,11,12);1-3H3;1H2,2H3;1H3,(H,3,4)/q;;;+1;
InChIKeyNQICOQBKDKXWSR-UHFFFAOYSA-N
MW619.77 g/mol
LogP4.91
Rot. Bonds4

About acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile

acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile (PubChem CID 158405960) has the molecular formula C29H41F2N6O5Si+ and a molecular weight of 619.77 g/mol. Its IUPAC name is acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile.

Molecular Properties

Compound Nameacetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile
PubChem CID158405960
Molecular FormulaC29H41F2N6O5Si+
Molecular Weight619.77 g/mol
Exact Mass619.29
IUPAC Nameacetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile
SMILESCC(=O)O.CNC(=O)c1ccc(N)cc1F.C[Si](C)(C)C#N.[C-]#[N+]C(C)(C)Nc1ccc(C(=O)NC)c(F)c1.[CH2+]C(C)=O
InChIInChI=1S/C12H14FN3O.C8H9FN2O.C4H9NSi.C3H5O.C2H4O2/c1-12(2,15-4)16-8-5-6-9(10(13)7-8)11(17)14-3;1-11-8(12)6-3-2-5(10)4-7(6)9;1-6(2,3)4-5;1-3(2)4;1-2(3)4/h5-7,16H,1-3H3,(H,14,17);2-4H,10H2,1H3,(H,11,12);1-3H3;1H2,2H3;1H3,(H,3,4)/q;;;+1;
InChIKeyNQICOQBKDKXWSR-UHFFFAOYSA-N
XLogP4.91
TPSA178.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-fluoro-N-methyl-4-[(2-methyl-1-oxopropan-2-yl)amino]benzamide
CID 88957064
2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
CID 123687017
4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-[(4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 158982977
4-amino-N-(2-cyanopropyl)-2-fluorobenzamide
CID 107794464
2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
CID 58083478
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
4-[(1-cyanocyclohexyl)amino]-2-fluoro-N-methylbenzamide
CID 118398490
2-(4-carbamoyl-3-fluoroanilino)-2-methylpropanoic acid
CID 66617902
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
methyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
CID 118213844
4-amino-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65104066

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile?
The IUPAC name of acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile (CID 158405960) is acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile.
What is the SMILES notation for acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile?
The canonical SMILES for acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile is CC(=O)O.CNC(=O)c1ccc(N)cc1F.C[Si](C)(C)C#N.[C-]#[N+]C(C)(C)Nc1ccc(C(=O)NC)c(F)c1.[CH2+]C(C)=O.
What is the InChIKey of acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile?
The InChIKey is NQICOQBKDKXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O.C8H9FN2O.C4H9NSi.C3H5O.C2H4O2/c1-12(2,15-4)16-8-5-6-9(10(13)7-8)11(17)14-3;1-11-8(12)6-3-2-5(10)4-7(6)9;1-6(2,3)4-5;1-3(2)4;1-2(3)4/h5-7,16H,1-3H3,(H,14,17);2-4H,10H2,1H3,(H,11,12);1-3H3;1H2,2H3;1H3,(H,3,4)/q;;;+1;.
What are the key properties of acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile?
acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile has a molecular weight of 619.77 g/mol, XLogP of 4.91, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-(2-isocyanopropan-2-ylamino)-N-methylbenzamide;propan-2-one;trimethylsilylformonitrile is sourced from PubChem (CID 158405960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).