4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid

C132H145BBrCl2F15IN13O11 — CID 160655662

About 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid

4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid (PubChem CID 160655662) has the molecular formula C132H145BBrCl2F15IN13O11 and a molecular weight of 2663.19 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid
• PubChem CID: 160655662
• Molecular Formula: C132H145BBrCl2F15IN13O11
• Molecular Weight: 2663.19 g/mol
• Exact Mass: 2659.86
• IUPAC Name: 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid
• SMILES: CCC1CC(c2ccc(C(F)(F)F)cc2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N(C)C2CC(c3ccc(C(F)(F)F)cc3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.CN(C(=O)OC(C)(C)C)C1CC(I)C1.CN(C(=O)OC(C)(C)C)C1CC(c2ccc(C(F)(F)F)cc2)C1.CN(c1ccc(CN)cc1)C1CC(c2ccc(C(F)(F)F)cc2)C1.Cc1ccc(B(O)O)cc1.N#Cc1ccc(Br)cc1.O=CO.[C-]#[N+]c1ccc(N(C)C2CC(c3ccc(C(F)(F)F)cc3)C2)cc1
• InChI: InChI=1S/C29H28ClF3N4O.C19H21F3N2.C19H17F3N2.C17H22F3NO2.C13H15F3.C10H9ClN2O2.C10H18INO2.C7H9BO2.C7H4BrN.CH2O2/c1-3-25-27(37-17-22(30)10-13-26(37)35-25)28(38)34-16-18-4-11-23(12-5-18)36(2)24-14-20(15-24)19-6-8-21(9-7-19)29(31,32)33;1-24(17-8-2-13(12-23)3-9-17)18-10-15(11-18)14-4-6-16(7-5-14)19(20,21)22;1-23-16-7-9-17(10-8-16)24(2)18-11-14(12-18)13-3-5-15(6-4-13)19(20,21)22;1-16(2,3)23-15(22)21(4)14-9-12(10-14)11-5-7-13(8-6-11)17(18,19)20;1-2-9-7-11(8-9)10-3-5-12(6-4-10)13(14,15)16;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;1-10(2,3)14-9(13)12(4)8-5-7(11)6-8;1-6-2-4-7(5-3-6)8(9)10;8-7-3-1-6(5-9)2-4-7;2-1-3/h4-13,17,20,24H,3,14-16H2,1-2H3,(H,34,38);2-9,15,18H,10-12,23H2,1H3;3-10,14,18H,11-12H2,2H3;5-8,12,14H,9-10H2,1-4H3;3-6,9,11H,2,7-8H2,1H3;3-5H,2H2,1H3,(H,14,15);7-8H,5-6H2,1-4H3;2-5,9-10H,1H3;1-4H;1H,(H,2,3)
• InChIKey: RKZXZTKURSHFLG-UHFFFAOYSA-N
• XLogP: 33.26
• TPSA: 301.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2663.19
LogP ≤ 5	33.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid?

The IUPAC name of 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid (CID 160655662) is 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid.

What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid?

The canonical SMILES for 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid is CCC1CC(c2ccc(C(F)(F)F)cc2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N(C)C2CC(c3ccc(C(F)(F)F)cc3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.CN(C(=O)OC(C)(C)C)C1CC(I)C1.CN(C(=O)OC(C)(C)C)C1CC(c2ccc(C(F)(F)F)cc2)C1.CN(c1ccc(CN)cc1)C1CC(c2ccc(C(F)(F)F)cc2)C1.Cc1ccc(B(O)O)cc1.N#Cc1ccc(Br)cc1.O=CO.[C-]#[N+]c1ccc(N(C)C2CC(c3ccc(C(F)(F)F)cc3)C2)cc1.

What is the InChIKey of 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid?

The InChIKey is RKZXZTKURSHFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O.C19H21F3N2.C19H17F3N2.C17H22F3NO2.C13H15F3.C10H9ClN2O2.C10H18INO2.C7H9BO2.C7H4BrN.CH2O2/c1-3-25-27(37-17-22(30)10-13-26(37)35-25)28(38)34-16-18-4-11-23(12-5-18)36(2)24-14-20(15-24)19-6-8-21(9-7-19)29(31,32)33;1-24(17-8-2-13(12-23)3-9-17)18-10-15(11-18)14-4-6-16(7-5-14)19(20,21)22;1-23-16-7-9-17(10-8-16)24(2)18-11-14(12-18)13-3-5-15(6-4-13)19(20,21)22;1-16(2,3)23-15(22)21(4)14-9-12(10-14)11-5-7-13(8-6-11)17(18,19)20;1-2-9-7-11(8-9)10-3-5-12(6-4-10)13(14,15)16;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;1-10(2,3)14-9(13)12(4)8-5-7(11)6-8;1-6-2-4-7(5-3-6)8(9)10;8-7-3-1-6(5-9)2-4-7;2-1-3/h4-13,17,20,24H,3,14-16H2,1-2H3,(H,34,38);2-9,15,18H,10-12,23H2,1H3;3-10,14,18H,11-12H2,2H3;5-8,12,14H,9-10H2,1-4H3;3-6,9,11H,2,7-8H2,1H3;3-5H,2H2,1H3,(H,14,15);7-8H,5-6H2,1-4H3;2-5,9-10H,1H3;1-4H;1H,(H,2,3).

What are the key properties of 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid?

4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid has a molecular weight of 2663.19 g/mol, XLogP of 33.26, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;4-bromobenzonitrile;tert-butyl N-(3-iodocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]carbamate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[methyl-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]amino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;1-(3-ethylcyclobutyl)-4-(trifluoromethyl)benzene;formic acid;4-isocyano-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]aniline;(4-methylphenyl)boronic acid is sourced from PubChem (CID 160655662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).