acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane

C77H65ClF16N20O9 — CID 160875190

IUPACacetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
SMILESCC(=O)O.COC(C)(OC)OC.Cc1nc2cccc(F)c2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(Nc2cncc(Cl)n2)cc1.Nc1c(F)cccc1[N+](=O)[O-].Nc1cccc(F)c1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.O=[N+]([O-])c1cccc(F)c1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F4N5.C17H11F4N5O2.C17H13F4N5.C11H7ClF3N3.C6H5FN2O2.C5H12O3.C2H4O2/c1-11-25-15-4-2-3-14(20)18(15)28(11)17-10-24-9-16(27-17)26-13-7-5-12(6-8-13)19(21,22)23;18-12-2-1-3-13(26(27)28)16(12)25-15-9-22-8-14(24-15)23-11-6-4-10(5-7-11)17(19,20)21;18-12-2-1-3-13(22)16(12)26-15-9-23-8-14(25-15)24-11-6-4-10(5-7-11)17(19,20)21;12-9-5-16-6-10(18-9)17-8-3-1-7(2-4-8)11(13,14)15;7-4-2-1-3-5(6(4)8)9(10)11;1-5(6-2,7-3)8-4;1-2(3)4/h2-10H,1H3,(H,26,27);1-9H,(H2,23,24,25);1-9H,22H2,(H2,24,25,26);1-6H,(H,17,18);1-3H,8H2;1-4H3;1H3,(H,3,4)
InChIKeyPREQKNCZHVGSDV-UHFFFAOYSA-N
MW1753.92 g/mol
LogP20.66
Rot. Bonds18

About acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane

acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane (PubChem CID 160875190) has the molecular formula C77H65ClF16N20O9 and a molecular weight of 1753.92 g/mol. Its IUPAC name is acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane.

Molecular Properties

Compound Nameacetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
PubChem CID160875190
Molecular FormulaC77H65ClF16N20O9
Molecular Weight1753.92 g/mol
Exact Mass1752.47
IUPAC Nameacetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
SMILESCC(=O)O.COC(C)(OC)OC.Cc1nc2cccc(F)c2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(Nc2cncc(Cl)n2)cc1.Nc1c(F)cccc1[N+](=O)[O-].Nc1cccc(F)c1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.O=[N+]([O-])c1cccc(F)c1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F4N5.C17H11F4N5O2.C17H13F4N5.C11H7ClF3N3.C6H5FN2O2.C5H12O3.C2H4O2/c1-11-25-15-4-2-3-14(20)18(15)28(11)17-10-24-9-16(27-17)26-13-7-5-12(6-8-13)19(21,22)23;18-12-2-1-3-13(26(27)28)16(12)25-15-9-22-8-14(24-15)23-11-6-4-10(5-7-11)17(19,20)21;18-12-2-1-3-13(22)16(12)26-15-9-23-8-14(25-15)24-11-6-4-10(5-7-11)17(19,20)21;12-9-5-16-6-10(18-9)17-8-3-1-7(2-4-8)11(13,14)15;7-4-2-1-3-5(6(4)8)9(10)11;1-5(6-2,7-3)8-4;1-2(3)4/h2-10H,1H3,(H,26,27);1-9H,(H2,23,24,25);1-9H,22H2,(H2,24,25,26);1-6H,(H,17,18);1-3H,8H2;1-4H3;1H3,(H,3,4)
InChIKeyPREQKNCZHVGSDV-UHFFFAOYSA-N
XLogP20.66
TPSA396.43 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.92
LogP ≤ 520.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'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 acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane with MolForge

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Related Compounds

sodium;acetic acid;1-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methylbenzimidazole;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;5,6-difluoro-2-methyl-1H-benzimidazole;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methane;4-methylaniline;2-methylbutan-2-olate
CID 157441356
2-N-(2-amino-5-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-(5-fluoro-2-nitrophenyl)pyrazin-2-amine;2,6-dichloropyrazine;6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-fluoro-2-nitroaniline;2-N-(5-fluoro-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;4-methylaniline;molecular hydrogen;1,1,1-triethoxyethane
CID 157461242
1-(6-chloropyrazin-2-yl)-2-methyl-4-nitrobenzimidazole;2,6-dichloropyrazine;4-methylaniline;2-methyl-4-nitro-1H-benzimidazole;6-(2-methyl-4-nitrobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-methyl-1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-4-amine;3-nitrobenzene-1,2-diamine
CID 157471161
acetic acid;2-N-(2-amino-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;5-methyl-2-nitroaniline;2-N-(5-methyl-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane
CID 158133587
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane
CID 158450481
sodium;acetyl chloride;2-N-(2-amino-4,5-difluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;4-methylaniline;2-methylbutan-2-olate
CID 159932587
dicesium;acetic acid;acetyl acetate;N-[2-[(6-chloropyrazin-2-yl)amino]-4-(trifluoromethyl)phenyl]acetamide;1-(6-chloropyrazin-2-yl)-2-methyl-6-(trifluoromethyl)benzimidazole;2,6-dichloropyrazine;hydride;methane;4-methylaniline;1-methyl-2-nitro-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)aniline;6-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-nitro-4-(trifluoromethyl)aniline;oxido formate
CID 161028921
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;molecular hydrogen;1,1,1-trimethoxypropane
CID 162035727
6-(2-Chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride
CID 163793281

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
The IUPAC name of acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane (CID 160875190) is acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane.
What is the SMILES notation for acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
The canonical SMILES for acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane is CC(=O)O.COC(C)(OC)OC.Cc1nc2cccc(F)c2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(Nc2cncc(Cl)n2)cc1.Nc1c(F)cccc1[N+](=O)[O-].Nc1cccc(F)c1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.O=[N+]([O-])c1cccc(F)c1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
The InChIKey is PREQKNCZHVGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5.C17H11F4N5O2.C17H13F4N5.C11H7ClF3N3.C6H5FN2O2.C5H12O3.C2H4O2/c1-11-25-15-4-2-3-14(20)18(15)28(11)17-10-24-9-16(27-17)26-13-7-5-12(6-8-13)19(21,22)23;18-12-2-1-3-13(26(27)28)16(12)25-15-9-22-8-14(24-15)23-11-6-4-10(5-7-11)17(19,20)21;18-12-2-1-3-13(22)16(12)26-15-9-23-8-14(25-15)24-11-6-4-10(5-7-11)17(19,20)21;12-9-5-16-6-10(18-9)17-8-3-1-7(2-4-8)11(13,14)15;7-4-2-1-3-5(6(4)8)9(10)11;1-5(6-2,7-3)8-4;1-2(3)4/h2-10H,1H3,(H,26,27);1-9H,(H2,23,24,25);1-9H,22H2,(H2,24,25,26);1-6H,(H,17,18);1-3H,8H2;1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane?
acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane has a molecular weight of 1753.92 g/mol, XLogP of 20.66, 18 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-N-(2-amino-6-fluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(7-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-fluoro-6-nitroaniline;2-N-(2-fluoro-6-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;1,1,1-trimethoxyethane is sourced from PubChem (CID 160875190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).