[4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride

C185H174Cl4F25I3N24O19 — CID 157287692

IUPAC[4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride
SMILESC.C.C.C#Cc1cnc2cccnn12.CN1CCNCC1.CO.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc(C(=O)O)cc1I.Cl.Cl.Nc1ccc(CO)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[2H]CF
InChIInChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C17H14F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H8F3NO.C8H7IO2.C8H5N3.C5H12N2.CH3F.CH4O.3CH4.2ClH/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;2*1-2;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-6,8,22H,7,9H2,1H3;2-4H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-3,13H,4,12H2;2-4H,1H3,(H,10,11);1,3-6H;6H,2-5H2,1H3;1H3;2H,1H3;3*1H4;2*1H/i;;;;;;;;;;;;1D;;;;;;
InChIKeyDUMVHSMEJSXKED-ARLWYTCNSA-N
MW4036.06 g/mol
LogP38.44
Rot. Bonds29

About [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride

[4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride (PubChem CID 157287692) has the molecular formula C185H174Cl4F25I3N24O19 and a molecular weight of 4036.06 g/mol. Its IUPAC name is [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride.

Molecular Properties

Compound Name[4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride
PubChem CID157287692
Molecular FormulaC185H174Cl4F25I3N24O19
Molecular Weight4036.06 g/mol
Exact Mass4031.89
IUPAC Name[4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride
SMILESC.C.C.C#Cc1cnc2cccnn12.CN1CCNCC1.CO.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc(C(=O)O)cc1I.Cl.Cl.Nc1ccc(CO)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[2H]CF
InChIInChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C17H14F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H8F3NO.C8H7IO2.C8H5N3.C5H12N2.CH3F.CH4O.3CH4.2ClH/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;2*1-2;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-6,8,22H,7,9H2,1H3;2-4H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-3,13H,4,12H2;2-4H,1H3,(H,10,11);1,3-6H;6H,2-5H2,1H3;1H3;2H,1H3;3*1H4;2*1H/i;;;;;;;;;;;;1D;;;;;;
InChIKeyDUMVHSMEJSXKED-ARLWYTCNSA-N
XLogP38.44
TPSA569.65 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds29
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004036.06
LogP ≤ 538.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride with MolForge

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Related Compounds

3-bromoimidazo[1,2-b]pyridazine;bis(2-chloro-N-(2-chloroethyl)-N-phosphanylethanamine);1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;bis(1-(3-ethynyl-4-methylphenyl)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethanone);1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-phosphanylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-ethynyl-4-methylphenyl)-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;iodomethane;3-iodo-4-methylbenzoic acid;methane;4-methyl-3-(trifluoromethyl)aniline;hydrochloride
CID 157097425
3-bromoimidazo[1,2-b]pyridazine;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;tert-butyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-ethynylimidazo[1,2-b]pyridazine;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-imidazo[1,2-b]pyridazin-3-ylethynyl(trimethyl)silane;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;3-iodo-4-methyl-N-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]benzamide;1-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 158248575
[4-Amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;hydrochloride
CID 158309508
CID 158431023
CID 158431023
CID 158526554
CID 158526554
CID 158878814
CID 158878814
4-Amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride
CID 158925424
CID 159519492
CID 159519492
CID 159596317
CID 159596317
4-Amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);methane;1-methylpiperidine;dihydrochloride
CID 160304590
CID 160455422
CID 160455422
CID 160754243
CID 160754243

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride?
The IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride (CID 157287692) is [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride.
What is the SMILES notation for [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride?
The canonical SMILES for [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride is C.C.C.C#Cc1cnc2cccnn12.CN1CCNCC1.CO.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cl)cc1I.Cc1ccc(C(=O)O)cc1I.Cl.Cl.Nc1ccc(CO)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[2H]CF.
What is the InChIKey of [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride?
The InChIKey is DUMVHSMEJSXKED-ARLWYTCNSA-N. The full InChI is InChI=1S/2C30H28F3N5O.C25H17ClF3N3O.C25H18F3N3O2.C17H14F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H8F3NO.C8H7IO2.C8H5N3.C5H12N2.CH3F.CH4O.3CH4.2ClH/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;2*1-2;;;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-6,8,22H,7,9H2,1H3;2-4H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-3,13H,4,12H2;2-4H,1H3,(H,10,11);1,3-6H;6H,2-5H2,1H3;1H3;2H,1H3;3*1H4;2*1H/i;;;;;;;;;;;;1D;;;;;;.
What are the key properties of [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride?
[4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride has a molecular weight of 4036.06 g/mol, XLogP of 38.44, 29 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(trifluoromethyl)phenyl]methanol;2-[4-(chloromethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;deuterio(fluoro)methane;3-ethynylimidazo[1,2-b]pyridazine;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(3-iodo-4-methylphenyl)ethanone;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);3-iodo-4-methylbenzoic acid;3-iodo-4-methylbenzoyl chloride;methane;methanol;1-methylpiperazine;4-nitro-2-(trifluoromethyl)benzoic acid;[4-nitro-2-(trifluoromethyl)phenyl]methanol;dihydrochloride is sourced from PubChem (CID 157287692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).