4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine

C136H144Br2Cl2F18N20O13 — CID 158699525

About 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine

4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine (PubChem CID 158699525) has the molecular formula C136H144Br2Cl2F18N20O13 and a molecular weight of 2839.45 g/mol. Its IUPAC name is 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine
• PubChem CID: 158699525
• Molecular Formula: C136H144Br2Cl2F18N20O13
• Molecular Weight: 2839.45 g/mol
• Exact Mass: 2834.87
• IUPAC Name: 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine
• SMILES: CC(C)(C)OC(=O)N1CCC2(C1)CN(c1ccc(OC(F)(F)F)cc1)C2.CC(C)(C)OC(=O)N1CCC2(CNC2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(Br)cc1.FC(F)(F)Oc1ccc(N2CC3(CCNC3)C2)cc1.N#Cc1ccc(Br)cc1.NCc1ccc(N2CCC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.[C-]#[N+]c1ccc(N2CCC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1
• InChI: InChI=1S/C30H29ClF3N5O2.C20H18F3N3O.C20H22F3N3O.C18H23F3N2O3.C13H15F3N2O.C11H20N2O2.C10H9ClN2O2.C7H4BrF3O.C7H4BrN/c1-2-25-27(39-16-21(31)5-12-26(39)36-25)28(40)35-15-20-3-6-22(7-4-20)37-14-13-29(17-37)18-38(19-29)23-8-10-24(11-9-23)41-30(32,33)34;1-24-15-2-4-16(5-3-15)25-11-10-19(12-25)13-26(14-19)17-6-8-18(9-7-17)27-20(21,22)23;21-20(22,23)27-18-7-5-17(6-8-18)26-13-19(14-26)9-10-25(12-19)16-3-1-15(11-24)2-4-16;1-16(2,3)26-15(24)22-9-8-17(10-22)11-23(12-17)13-4-6-14(7-5-13)25-18(19,20)21;14-13(15,16)19-11-3-1-10(2-4-11)18-8-12(9-18)5-6-17-7-12;1-10(2,3)15-9(14)13-5-4-11(8-13)6-12-7-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;8-7-3-1-6(5-9)2-4-7/h3-12,16H,2,13-15,17-19H2,1H3,(H,35,40);2-9H,10-14H2;1-8H,9-14,24H2;4-7H,8-12H2,1-3H3;1-4,17H,5-9H2;12H,4-8H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;1-4H
• InChIKey: IHJBLXOATNXAHK-UHFFFAOYSA-N
• XLogP: 30.26
• TPSA: 319.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2839.45
LogP ≤ 5	30.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine?

The IUPAC name of 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine (CID 158699525) is 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine.

What is the SMILES notation for 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine?

The canonical SMILES for 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine is CC(C)(C)OC(=O)N1CCC2(C1)CN(c1ccc(OC(F)(F)F)cc1)C2.CC(C)(C)OC(=O)N1CCC2(CNC2)C1.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(Br)cc1.FC(F)(F)Oc1ccc(N2CC3(CCNC3)C2)cc1.N#Cc1ccc(Br)cc1.NCc1ccc(N2CCC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.[C-]#[N+]c1ccc(N2CCC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.

What is the InChIKey of 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine?

The InChIKey is IHJBLXOATNXAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2.C20H18F3N3O.C20H22F3N3O.C18H23F3N2O3.C13H15F3N2O.C11H20N2O2.C10H9ClN2O2.C7H4BrF3O.C7H4BrN/c1-2-25-27(39-16-21(31)5-12-26(39)36-25)28(40)35-15-20-3-6-22(7-4-20)37-14-13-29(17-37)18-38(19-29)23-8-10-24(11-9-23)41-30(32,33)34;1-24-15-2-4-16(5-3-15)25-11-10-19(12-25)13-26(14-19)17-6-8-18(9-7-17)27-20(21,22)23;21-20(22,23)27-18-7-5-17(6-8-18)26-13-19(14-26)9-10-25(12-19)16-3-1-15(11-24)2-4-16;1-16(2,3)26-15(24)22-9-8-17(10-22)11-23(12-17)13-4-6-14(7-5-13)25-18(19,20)21;14-13(15,16)19-11-3-1-10(2-4-11)18-8-12(9-18)5-6-17-7-12;1-10(2,3)15-9(14)13-5-4-11(8-13)6-12-7-11;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;8-7-3-1-6(5-9)2-4-7/h3-12,16H,2,13-15,17-19H2,1H3,(H,35,40);2-9H,10-14H2;1-8H,9-14,24H2;4-7H,8-12H2,1-3H3;1-4,17H,5-9H2;12H,4-8H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;1-4H.

What are the key properties of 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine?

4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine has a molecular weight of 2839.45 g/mol, XLogP of 30.26, 21 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzonitrile;1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,6-diazaspiro[3.4]octane-6-carboxylate;tert-butyl 2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;7-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methanamine is sourced from PubChem (CID 158699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).