3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane

C89H80F6N14O17 — CID 160522397

IUPAC3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane
SMILESCCO.COC(OC)OC.NCc1ccccc1.Nc1cc(C(=O)O)ccc1Nc1cccc(F)c1.Nc1cccc(F)c1.O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc2c(c1)ncn2-c1cccc(F)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(F)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(F)c1
InChIInChI=1S/C23H16FN5O.C14H9FN2O2.C13H9FN2O4.C13H11FN2O2.C7H4FNO4.C7H9N.C6H6FN.C4H10O3.C2H6O/c24-17-7-4-8-18(12-17)29-14-25-20-11-16(9-10-21(20)29)23(30)26-22-13-19(27-28-22)15-5-2-1-3-6-15;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;14-9-2-1-3-10(7-9)16-12-5-4-8(13(17)18)6-11(12)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-6-7-4-2-1-3-5-7;7-5-2-1-3-6(8)4-5;1-5-4(6-2)7-3;1-2-3/h1-14H,(H2,26,27,28,30);1-8H,(H,18,19);1-7,15H,(H,17,18);1-7,16H,15H2,(H,17,18);1-3H,(H,10,11);1-5H,6,8H2;1-4H,8H2;4H,1-3H3;3H,2H2,1H3
InChIKeyQULHLSTWETZERK-UHFFFAOYSA-N
MW1731.69 g/mol
LogP17.89
Rot. Bonds19

About 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane

3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane (PubChem CID 160522397) has the molecular formula C89H80F6N14O17 and a molecular weight of 1731.69 g/mol. Its IUPAC name is 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane.

Molecular Properties

Compound Name3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane
PubChem CID160522397
Molecular FormulaC89H80F6N14O17
Molecular Weight1731.69 g/mol
Exact Mass1730.57
IUPAC Name3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane
SMILESCCO.COC(OC)OC.NCc1ccccc1.Nc1cc(C(=O)O)ccc1Nc1cccc(F)c1.Nc1cccc(F)c1.O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc2c(c1)ncn2-c1cccc(F)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(F)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(F)c1
InChIInChI=1S/C23H16FN5O.C14H9FN2O2.C13H9FN2O4.C13H11FN2O2.C7H4FNO4.C7H9N.C6H6FN.C4H10O3.C2H6O/c24-17-7-4-8-18(12-17)29-14-25-20-11-16(9-10-21(20)29)23(30)26-22-13-19(27-28-22)15-5-2-1-3-6-15;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;14-9-2-1-3-10(7-9)16-12-5-4-8(13(17)18)6-11(12)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-6-7-4-2-1-3-5-7;7-5-2-1-3-6(8)4-5;1-5-4(6-2)7-3;1-2-3/h1-14H,(H2,26,27,28,30);1-8H,(H,18,19);1-7,15H,(H,17,18);1-7,16H,15H2,(H,17,18);1-3H,(H,10,11);1-5H,6,8H2;1-4H,8H2;4H,1-3H3;3H,2H2,1H3
InChIKeyQULHLSTWETZERK-UHFFFAOYSA-N
XLogP17.89
TPSA478.94 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.69
LogP ≤ 517.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

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'}

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Related Compounds

cyclohexanamine;4-(cyclohexylamino)-3-nitrobenzaldehyde;[4-(cyclohexylamino)-3-nitrophenyl]methanol;N-cyclohexyl-2-nitro-4-(piperidin-1-ylmethyl)aniline;1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(tetrazol-1-yl)benzamide;(4-fluoro-3-nitrophenyl)methanol;methane;phosphanyl(tritio)phosphane;piperidine;propane;3-(trifluoromethyl)benzoic acid
CID 158251632
cyclohexanamine;[4-(cyclohexylamino)-3-nitrophenyl]methanol;N-cyclohexyl-4-methyl-2-nitroaniline;N-cyclohexyl-2-nitro-4-(piperidin-1-ylmethyl)aniline;1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-amine;N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(tetrazol-1-yl)benzamide;(4-fluoro-3-nitrophenyl)methanol;phosphanyl(tritio)phosphane;piperidine;3-(trifluoromethyl)benzoic acid
CID 160322364
N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid
CID 157103413
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
5-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one;tert-butyl N-[1-[6-(hydrazinecarbonyl)-1-methylbenzimidazol-2-yl]cyclobutyl]carbamate;tert-butyl N-[1-[1-methyl-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzimidazol-2-yl]cyclobutyl]carbamate;3-fluoro-4-nitrobenzoic acid;imidazol-1-yl(pyrazol-1-yl)methanone;methyl 4-amino-3-(methylamino)benzoate;methyl 3-fluoro-4-nitrobenzoate;methyl 3-(methylamino)-4-nitrobenzoate;methyl 3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]benzimidazole-5-carboxylate
CID 159391653
4-Amino-3-(methylamino)benzoic acid;(2,3-dimethylbenzimidazol-5-yl)methanamine;(2,3-dimethylbenzimidazol-5-yl)methanol;3-fluoro-4-nitrobenzoic acid;3-(methylamino)-4-nitrobenzoic acid;methyl 2,3-dimethylbenzimidazole-5-carboxylate
CID 159645788
Tetrapotassium;4-(4-aminobutylamino)-3-nitrobenzamide;5-aminopentyl(methyl)borinic acid;4-fluoro-3-nitrobenzoic acid;hydride;4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate;methyl 4-[4-(4-carbamoyl-2-nitroanilino)butylamino]-3-nitrobenzoate;methyl 4-fluoro-3-nitrobenzoate;oxido formate
CID 160391482
Sodium;bis(1-[3-amino-4-(methylamino)phenyl]ethanone);deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluoro-3-nitrophenyl)ethanone;hydroxyazanide;methanamine;methane;1-[4-(methylamino)-3-nitrophenyl]ethanone;1-methylbenzimidazole-5-carboxylic acid;1-(1-methylbenzimidazol-5-yl)ethanone;1,1,1-trimethoxyethane;trimethoxymethane;(vanadium)
CID 160421709
Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;trimethoxymethane
CID 160537586
Methyl 3-(2-methylpropylamino)-4-nitrobenzoate;methyl 3-(2-methylpropyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)benzimidazole-5-carboxylic acid;5-[3-(2-methylpropyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one
CID 160542808
3-(Cyclohexylmethyl)benzimidazole-5-carboxylic acid;5-[3-(cyclohexylmethyl)benzimidazol-5-yl]-1,2-dihydropyrazol-3-one;methyl 3-(cyclohexylmethylamino)-4-nitrobenzoate;methyl 3-(cyclohexylmethyl)benzimidazole-5-carboxylate
CID 160920135
3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;trimethoxymethane
CID 160933207

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane?
The IUPAC name of 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane (CID 160522397) is 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane.
What is the SMILES notation for 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane?
The canonical SMILES for 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane is CCO.COC(OC)OC.NCc1ccccc1.Nc1cc(C(=O)O)ccc1Nc1cccc(F)c1.Nc1cccc(F)c1.O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc2c(c1)ncn2-c1cccc(F)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(F)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(F)c1.
What is the InChIKey of 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane?
The InChIKey is QULHLSTWETZERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O.C14H9FN2O2.C13H9FN2O4.C13H11FN2O2.C7H4FNO4.C7H9N.C6H6FN.C4H10O3.C2H6O/c24-17-7-4-8-18(12-17)29-14-25-20-11-16(9-10-21(20)29)23(30)26-22-13-19(27-28-22)15-5-2-1-3-6-15;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;14-9-2-1-3-10(7-9)16-12-5-4-8(13(17)18)6-11(12)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-6-7-4-2-1-3-5-7;7-5-2-1-3-6(8)4-5;1-5-4(6-2)7-3;1-2-3/h1-14H,(H2,26,27,28,30);1-8H,(H,18,19);1-7,15H,(H,17,18);1-7,16H,15H2,(H,17,18);1-3H,(H,10,11);1-5H,6,8H2;1-4H,8H2;4H,1-3H3;3H,2H2,1H3.
What are the key properties of 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane?
3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane has a molecular weight of 1731.69 g/mol, XLogP of 17.89, 19 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-fluoroanilino)benzoic acid;ethanol;3-fluoroaniline;4-(3-fluoroanilino)-3-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-(3-fluorophenyl)benzimidazole-5-carboxylic acid;1-(3-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)benzimidazole-5-carboxamide;phenylmethanamine;trimethoxymethane is sourced from PubChem (CID 160522397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).