1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline

C59H45BCl3F9N12O6 — CID 159232205

IUPAC1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline
SMILESC.COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cnccc23)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1nnc(Cl)c2cnccc12.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ccncc23)c1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4.C7H3Cl2N3.C7H6F3N.CH4/c1-31-21(30)14-7-5-13(6-8-14)19-17-9-10-26-12-18(17)20(29-28-19)27-16-4-2-3-15(11-16)22(23,24)25;15-12-10-4-5-19-7-11(10)13(22-21-12)20-9-3-1-2-8(6-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12;8-6-4-1-2-10-3-5(4)7(9)12-11-6;8-7(9,10)5-2-1-3-6(11)4-5;/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3;1-3H;1-4H,11H2;1H4
InChIKeyKTAVVWZPTHVZLZ-UHFFFAOYSA-N
MW1306.24 g/mol
LogP14.09
Rot. Bonds8

About 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline

1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline (PubChem CID 159232205) has the molecular formula C59H45BCl3F9N12O6 and a molecular weight of 1306.24 g/mol. Its IUPAC name is 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline
PubChem CID159232205
Molecular FormulaC59H45BCl3F9N12O6
Molecular Weight1306.24 g/mol
Exact Mass1304.26
IUPAC Name1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline
SMILESC.COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cnccc23)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1nnc(Cl)c2cnccc12.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ccncc23)c1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4.C7H3Cl2N3.C7H6F3N.CH4/c1-31-21(30)14-7-5-13(6-8-14)19-17-9-10-26-12-18(17)20(29-28-19)27-16-4-2-3-15(11-16)22(23,24)25;15-12-10-4-5-19-7-11(10)13(22-21-12)20-9-3-1-2-8(6-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12;8-6-4-1-2-10-3-5(4)7(9)12-11-6;8-7(9,10)5-2-1-3-6(11)4-5;/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3;1-3H;1-4H,11H2;1H4
InChIKeyKTAVVWZPTHVZLZ-UHFFFAOYSA-N
XLogP14.09
TPSA259.15 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.24
LogP ≤ 514.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline with MolForge

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Related Compounds

Methyl 4-(4-{[3-(trifluoromethyl)phenyl]amino}pyrido[3,4-d]pyridazin-1-yl)benzoate
CID 56948179
8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
CID 157316930
N-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophthalazin-1-amine;carbon dioxide;methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]benzoate;(4-methylphenyl)boronic acid
CID 157657238
4-bromo-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine;1-chloroisoquinoline;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]benzoate;oxolane;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 160108384
(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
CID 161029294
benzoyl chloride;tert-butyl (3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazine-1-carboxylate;4-[(2R)-2-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
CID 161034533
Methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
CID 56948786
Methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
CID 66799647
[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 158126773
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;methyl 5-(3,5-difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 158715390
5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
CID 161313314
5-Anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
CID 162185692

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline?
The IUPAC name of 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline (CID 159232205) is 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline.
What is the SMILES notation for 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline?
The canonical SMILES for 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline is C.COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cnccc23)cc1.COC(=O)c1ccc(B(O)O)cc1.Clc1nnc(Cl)c2cnccc12.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ccncc23)c1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline?
The InChIKey is KTAVVWZPTHVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4.C7H3Cl2N3.C7H6F3N.CH4/c1-31-21(30)14-7-5-13(6-8-14)19-17-9-10-26-12-18(17)20(29-28-19)27-16-4-2-3-15(11-16)22(23,24)25;15-12-10-4-5-19-7-11(10)13(22-21-12)20-9-3-1-2-8(6-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12;8-6-4-1-2-10-3-5(4)7(9)12-11-6;8-7(9,10)5-2-1-3-6(11)4-5;/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3;1-3H;1-4H,11H2;1H4.
What are the key properties of 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline?
1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline has a molecular weight of 1306.24 g/mol, XLogP of 14.09, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline is sourced from PubChem (CID 159232205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).