4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride

C127H140BrCl3F6N16O14 — CID 161224774

About 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride

4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride (PubChem CID 161224774) has the molecular formula C127H140BrCl3F6N16O14 and a molecular weight of 2414.87 g/mol. Its IUPAC name is 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride
• PubChem CID: 161224774
• Molecular Formula: C127H140BrCl3F6N16O14
• Molecular Weight: 2414.87 g/mol
• Exact Mass: 2410.89
• IUPAC Name: 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(F)cc3)C2)C1.CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.Cl.Fc1ccc(OC2CC3(CNC3)C2)cc1.N#Cc1ccc(Br)cc1.NCc1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.Nc1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.Oc1ccc(F)cc1
• InChI: InChI=1S/C28H27ClFN5O2.C19H21FN2O.C18H19FN2O.C17H22FNO3.C12H14FNO.C11H19NO3.C9H8ClN3O2.C7H4BrN.C6H5FO.ClH/c1-2-24-25(35-15-19(29)14-32-27(35)33-24)26(36)31-13-18-3-7-21(8-4-18)34-16-28(17-34)11-23(12-28)37-22-9-5-20(30)6-10-22;20-15-3-7-17(8-4-15)23-18-9-19(10-18)12-22(13-19)16-5-1-14(11-21)2-6-16;19-13-1-7-16(8-2-13)22-17-9-18(10-17)11-21(12-18)15-5-3-14(20)4-6-15;1-16(2,3)22-15(20)19-10-17(11-19)8-14(9-17)21-13-6-4-12(18)5-7-13;13-9-1-3-10(4-2-9)15-11-5-12(6-11)7-14-8-12;1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;7-5-1-3-6(8)4-2-5;/h3-10,14-15,23H,2,11-13,16-17H2,1H3,(H,31,36);1-8,18H,9-13,21H2;1-8,17H,9-12,20H2;4-7,14H,8-11H2,1-3H3;1-4,11,14H,5-8H2;8,13H,4-7H2,1-3H3;3-4H,2H2,1H3,(H,14,15);1-4H;1-4,8H;1H
• InChIKey: ZJRAGRJNEUDLOQ-UHFFFAOYSA-N
• XLogP: 24.71
• TPSA: 370.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2414.87
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride?

The IUPAC name of 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride (CID 161224774) is 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride.

What is the SMILES notation for 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride?

The canonical SMILES for 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride is CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(Oc3ccc(F)cc3)C2)C1.CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.Cl.Fc1ccc(OC2CC3(CNC3)C2)cc1.N#Cc1ccc(Br)cc1.NCc1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.Nc1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.Oc1ccc(F)cc1.

What is the InChIKey of 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride?

The InChIKey is ZJRAGRJNEUDLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2.C19H21FN2O.C18H19FN2O.C17H22FNO3.C12H14FNO.C11H19NO3.C9H8ClN3O2.C7H4BrN.C6H5FO.ClH/c1-2-24-25(35-15-19(29)14-32-27(35)33-24)26(36)31-13-18-3-7-21(8-4-18)34-16-28(17-34)11-23(12-28)37-22-9-5-20(30)6-10-22;20-15-3-7-17(8-4-15)23-18-9-19(10-18)12-22(13-19)16-5-1-14(11-21)2-6-16;19-13-1-7-16(8-2-13)22-17-9-18(10-17)11-21(12-18)15-5-3-14(20)4-6-15;1-16(2,3)22-15(20)19-10-17(11-19)8-14(9-17)21-13-6-4-12(18)5-7-13;13-9-1-3-10(4-2-9)15-11-5-12(6-11)7-14-8-12;1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;7-5-1-3-6(8)4-2-5;/h3-10,14-15,23H,2,11-13,16-17H2,1H3,(H,31,36);1-8,18H,9-13,21H2;1-8,17H,9-12,20H2;4-7,14H,8-11H2,1-3H3;1-4,11,14H,5-8H2;8,13H,4-7H2,1-3H3;3-4H,2H2,1H3,(H,14,15);1-4H;1-4,8H;1H.

What are the key properties of 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride?

4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride has a molecular weight of 2414.87 g/mol, XLogP of 24.71, 20 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzonitrile;tert-butyl 6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate;6-chloro-2-ethyl-N-[[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;4-fluorophenol;6-(4-fluorophenoxy)-2-azaspiro[3.3]heptane;4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]aniline;[4-[6-(4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 161224774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).