tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane

C71H97Cl2F3N12O13 — CID 165042194

IUPACtert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)CCCCl.CCOC(=O)c1cnc2ccc(Cl)nn12.CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3O)nn12.CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3OCCCC(=O)OC(C)(C)C)nn12.CNCc1cc(F)ccc1O
InChIInChI=1S/C25H31FN4O5.C17H17FN4O3.C9H8ClN3O2.C8H15ClO2.C8H10FNO.4CH4/c1-6-33-24(32)19-15-27-21-11-12-22(28-30(19)21)29(5)16-17-14-18(26)9-10-20(17)34-13-7-8-23(31)35-25(2,3)4;1-3-25-17(24)13-9-19-15-6-7-16(20-22(13)15)21(2)10-11-8-12(18)4-5-14(11)23;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;1-8(2,3)11-7(10)5-4-6-9;1-10-5-6-4-7(9)2-3-8(6)11;;;;/h9-12,14-15H,6-8,13,16H2,1-5H3;4-9,23H,3,10H2,1-2H3;3-5H,2H2,1H3;4-6H2,1-3H3;2-4,10-11H,5H2,1H3;4*1H4
InChIKeyOHMUGXIPPPNETM-UHFFFAOYSA-N
MW1454.53 g/mol
LogP14.27
Rot. Bonds22

About tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane

tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane (PubChem CID 165042194) has the molecular formula C71H97Cl2F3N12O13 and a molecular weight of 1454.53 g/mol. Its IUPAC name is tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane.

Molecular Properties

Compound Nametert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane
PubChem CID165042194
Molecular FormulaC71H97Cl2F3N12O13
Molecular Weight1454.53 g/mol
Exact Mass1452.66
IUPAC Nametert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)CCCCl.CCOC(=O)c1cnc2ccc(Cl)nn12.CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3O)nn12.CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3OCCCC(=O)OC(C)(C)C)nn12.CNCc1cc(F)ccc1O
InChIInChI=1S/C25H31FN4O5.C17H17FN4O3.C9H8ClN3O2.C8H15ClO2.C8H10FNO.4CH4/c1-6-33-24(32)19-15-27-21-11-12-22(28-30(19)21)29(5)16-17-14-18(26)9-10-20(17)34-13-7-8-23(31)35-25(2,3)4;1-3-25-17(24)13-9-19-15-6-7-16(20-22(13)15)21(2)10-11-8-12(18)4-5-14(11)23;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;1-8(2,3)11-7(10)5-4-6-9;1-10-5-6-4-7(9)2-3-8(6)11;;;;/h9-12,14-15H,6-8,13,16H2,1-5H3;4-9,23H,3,10H2,1-2H3;3-5H,2H2,1H3;4-6H2,1-3H3;2-4,10-11H,5H2,1H3;4*1H4
InChIKeyOHMUGXIPPPNETM-UHFFFAOYSA-N
XLogP14.27
TPSA290.27 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.53
LogP ≤ 514.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane?
The IUPAC name of tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane (CID 165042194) is tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane.
What is the SMILES notation for tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane?
The canonical SMILES for tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane is C.C.C.C.CC(C)(C)OC(=O)CCCCl.CCOC(=O)c1cnc2ccc(Cl)nn12.CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3O)nn12.CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3OCCCC(=O)OC(C)(C)C)nn12.CNCc1cc(F)ccc1O.
What is the InChIKey of tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane?
The InChIKey is OHMUGXIPPPNETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5.C17H17FN4O3.C9H8ClN3O2.C8H15ClO2.C8H10FNO.4CH4/c1-6-33-24(32)19-15-27-21-11-12-22(28-30(19)21)29(5)16-17-14-18(26)9-10-20(17)34-13-7-8-23(31)35-25(2,3)4;1-3-25-17(24)13-9-19-15-6-7-16(20-22(13)15)21(2)10-11-8-12(18)4-5-14(11)23;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;1-8(2,3)11-7(10)5-4-6-9;1-10-5-6-4-7(9)2-3-8(6)11;;;;/h9-12,14-15H,6-8,13,16H2,1-5H3;4-9,23H,3,10H2,1-2H3;3-5H,2H2,1H3;4-6H2,1-3H3;2-4,10-11H,5H2,1H3;4*1H4.
What are the key properties of tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane?
tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane has a molecular weight of 1454.53 g/mol, XLogP of 14.27, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane is sourced from PubChem (CID 165042194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).