5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine

C140H142BBr5Cl3F24N25O16S3 — CID 159933852

About 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine

5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine (PubChem CID 159933852) has the molecular formula C140H142BBr5Cl3F24N25O16S3 and a molecular weight of 3499.68 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine
• PubChem CID: 159933852
• Molecular Formula: C140H142BBr5Cl3F24N25O16S3
• Molecular Weight: 3499.68 g/mol
• Exact Mass: 3491.49
• IUPAC Name: 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine
• SMILES: CC(C)(C)OC(=O)NC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.CC1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.Fc1ccc(Br)cc1C(F)(F)F.Fc1ncc2cc(Br)cc(C(F)(F)F)c2n1.Nc1ncc2cc(Br)cc(C(F)(F)F)c2n1.O=Cc1cc(Br)cc(C(F)(F)F)c1F.[H]N=C(N)N
• InChI: InChI=1S/C33H35ClF3N5O5S.C28H27ClF3N5O3S.C20H24BrF3N4O2.C18H22BClN2O5S.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C7H3BrF4.C7H15N.CH5N3/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34;1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32;1-19(2,3)30-18(29)27-14-6-4-13(5-7-14)26-17-25-10-11-8-12(21)9-15(16(11)28-17)20(22,23)24;1-17(2)18(3,4)27-19(26-17)12-10-11-15(21-16(12)25-5)22-28(23,24)14-9-7-6-8-13(14)20;10-5-1-4-3-15-8(11)16-7(4)6(2-5)9(12,13)14;10-5-1-4-3-15-8(14)16-7(4)6(2-5)9(11,12)13;9-5-1-4(3-14)7(10)6(2-5)8(11,12)13;8-4-1-2-6(9)5(3-4)7(10,11)12;1-6-2-4-7(8)5-3-6;2-1(3)4/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42);2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37);8-10,13-14H,4-7H2,1-3H3,(H,27,29)(H,25,26,28);6-11H,1-5H3,(H,21,22);1-3H;1-3H,(H2,14,15,16);1-3H;1-3H;6-7H,2-5,8H2,1H3;(H5,2,3,4)
• InChIKey: NZZHIPLEDOUNGK-UHFFFAOYSA-N
• XLogP: 36.06
• TPSA: 611.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3499.68
LogP ≤ 5	36.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine?

The IUPAC name of 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine (CID 159933852) is 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine.

What is the SMILES notation for 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine?

The canonical SMILES for 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine is CC(C)(C)OC(=O)NC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.CC1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.Fc1ccc(Br)cc1C(F)(F)F.Fc1ncc2cc(Br)cc(C(F)(F)F)c2n1.Nc1ncc2cc(Br)cc(C(F)(F)F)c2n1.O=Cc1cc(Br)cc(C(F)(F)F)c1F.[H]N=C(N)N.

What is the InChIKey of 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine?

The InChIKey is NZZHIPLEDOUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N5O5S.C28H27ClF3N5O3S.C20H24BrF3N4O2.C18H22BClN2O5S.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C7H3BrF4.C7H15N.CH5N3/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34;1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32;1-19(2,3)30-18(29)27-14-6-4-13(5-7-14)26-17-25-10-11-8-12(21)9-15(16(11)28-17)20(22,23)24;1-17(2)18(3,4)27-19(26-17)12-10-11-15(21-16(12)25-5)22-28(23,24)14-9-7-6-8-13(14)20;10-5-1-4-3-15-8(11)16-7(4)6(2-5)9(12,13)14;10-5-1-4-3-15-8(14)16-7(4)6(2-5)9(11,12)13;9-5-1-4(3-14)7(10)6(2-5)8(11,12)13;8-4-1-2-6(9)5(3-4)7(10,11)12;1-6-2-4-7(8)5-3-6;2-1(3)4/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42);2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37);8-10,13-14H,4-7H2,1-3H3,(H,27,29)(H,25,26,28);6-11H,1-5H3,(H,21,22);1-3H;1-3H,(H2,14,15,16);1-3H;1-3H;6-7H,2-5,8H2,1H3;(H5,2,3,4).

What are the key properties of 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine?

5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine has a molecular weight of 3499.68 g/mol, XLogP of 36.06, 24 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde;4-bromo-1-fluoro-2-(trifluoromethyl)benzene;6-bromo-2-fluoro-8-(trifluoromethyl)quinazoline;6-bromo-8-(trifluoromethyl)quinazolin-2-amine;tert-butyl N-[4-[[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine;guanidine;4-methylcyclohexan-1-amine is sourced from PubChem (CID 159933852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).