dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate

C65H73Cl2F5N8O19Sn — CID 158293772

IUPACdichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate
SMILESCCO.CCO.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.COC(OC)OC.Cl[Sn]Cl.Nc1ccc(F)cc1.O.O
InChIInChI=1S/C15H11FN2O2.C14H11FN2O4.C14H13FN2O2.C8H6FNO4.C6H6FN.C4H10O3.2C2H6O.2ClH.2H2O.Sn/c1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;1-21-14(18)9-2-7-12(13(8-9)17(19)20)16-11-5-3-10(15)4-6-11;1-19-14(18)9-2-7-13(12(16)8-9)17-11-5-3-10(15)4-6-11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;;;;;/h2-9H,1H3;2-8,16H,1H3;2-8,17H,16H2,1H3;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;2*1H;2*1H2;/q;;;;;;;;;;;;+2/p-2
InChIKeyABPSGEWHCMGWOF-UHFFFAOYSA-L
MW1554.94 g/mol
LogP11.64
Rot. Bonds14

About dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate

dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate (PubChem CID 158293772) has the molecular formula C65H73Cl2F5N8O19Sn and a molecular weight of 1554.94 g/mol. Its IUPAC name is dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate.

Molecular Properties

Compound Namedichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate
PubChem CID158293772
Molecular FormulaC65H73Cl2F5N8O19Sn
Molecular Weight1554.94 g/mol
Exact Mass1554.33
IUPAC Namedichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate
SMILESCCO.CCO.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.COC(OC)OC.Cl[Sn]Cl.Nc1ccc(F)cc1.O.O
InChIInChI=1S/C15H11FN2O2.C14H11FN2O4.C14H13FN2O2.C8H6FNO4.C6H6FN.C4H10O3.2C2H6O.2ClH.2H2O.Sn/c1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;1-21-14(18)9-2-7-12(13(8-9)17(19)20)16-11-5-3-10(15)4-6-11;1-19-14(18)9-2-7-13(12(16)8-9)17-11-5-3-10(15)4-6-11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;;;;;/h2-9H,1H3;2-8,16H,1H3;2-8,17H,16H2,1H3;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;2*1H;2*1H2;/q;;;;;;;;;;;;+2/p-2
InChIKeyABPSGEWHCMGWOF-UHFFFAOYSA-L
XLogP11.64
TPSA416.55 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001554.94
LogP ≤ 511.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate with MolForge

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Related Compounds

1-{3-[(3,4-Difluoro-benzylamino)-methyl]-phenyl}-1H-benzoimidazole-5-carboxylic acid ethyl ester
CID 12001774
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate
CID 16625176
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 32754739
Methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate
CID 166642392
Methyl 3-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate
CID 57983697
Methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate
CID 58735428
CID 157903410
CID 157903410
Diethoxymethoxyethane;ethyl 4-amino-3-(benzylamino)benzoate;ethyl 3-benzylbenzimidazole-5-carboxylate
CID 157987963
N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate
CID 158048700
Methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate
CID 158085851
Lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide
CID 158194722
tert-butyl (3R)-3-(2-amino-4-methoxycarbonylanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-(4-methoxycarbonyl-2-nitroanilino)piperidine-1-carboxylate;carbononitridic bromide;formonitrile;methane;methoxymethane;methyl 2-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate
CID 158239468

Frequently Asked Questions

What is the IUPAC name of dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?
The IUPAC name of dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate (CID 158293772) is dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate.
What is the SMILES notation for dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?
The canonical SMILES for dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate is CCO.CCO.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.COC(OC)OC.Cl[Sn]Cl.Nc1ccc(F)cc1.O.O.
What is the InChIKey of dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?
The InChIKey is ABPSGEWHCMGWOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11FN2O2.C14H11FN2O4.C14H13FN2O2.C8H6FNO4.C6H6FN.C4H10O3.2C2H6O.2ClH.2H2O.Sn/c1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;1-21-14(18)9-2-7-12(13(8-9)17(19)20)16-11-5-3-10(15)4-6-11;1-19-14(18)9-2-7-13(12(16)8-9)17-11-5-3-10(15)4-6-11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-5-1-3-6(8)4-2-5;1-5-4(6-2)7-3;2*1-2-3;;;;;/h2-9H,1H3;2-8,16H,1H3;2-8,17H,16H2,1H3;2-4H,1H3;1-4H,8H2;4H,1-3H3;2*3H,2H2,1H3;2*1H;2*1H2;/q;;;;;;;;;;;;+2/p-2.
What are the key properties of dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate?
dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate has a molecular weight of 1554.94 g/mol, XLogP of 11.64, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotin;ethanol;4-fluoroaniline;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 4-(4-fluoroanilino)-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 1-(4-fluorophenyl)benzimidazole-5-carboxylate;trimethoxymethane;dihydrate is sourced from PubChem (CID 158293772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).