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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C114H139BBr5Cl2F21N21O9S2- — CID 158570844

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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158570844) has the molecular formula C114H139BBr5Cl2F21N21O9S2- and a molecular weight of 2891.83 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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 158570844
• Molecular Formula: C114H139BBr5Cl2F21N21O9S2-
• Molecular Weight: 2891.83 g/mol
• Exact Mass: 2884.56
• 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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: C.C.C.C.C.C.C.CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.COc1nc(N)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.O=S([O-])c1ccccc1Cl.[H]N=C(N)N
• InChI: InChI=1S/C30H31ClF3N5O3S.C17H20BrF3N4.C12H19BN2O3.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C8H18N2.C7H3BrF4.C6H5ClO2S.CH5N3.7CH4/c1-39(2)22-11-8-20(9-12-22)37-29-35-16-19-14-18(15-24(27(19)38-29)30(32,33)34)23-13-10-21(36-28(23)42-3)17-43(40,41)26-7-5-4-6-25(26)31;1-25(2)13-5-3-12(4-6-13)23-16-22-9-10-7-11(18)8-14(15(10)24-16)17(19,20)21;1-11(2)12(3,4)18-13(17-11)8-6-7-9(14)15-10(8)16-5;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;1-10(2)8-5-3-7(9)4-6-8;8-4-1-2-6(9)5(3-4)7(10,11)12;7-5-3-1-2-4-6(5)10(8)9;2-1(3)4;;;;;;;/h4-7,10,13-16,20,22H,8-9,11-12,17H2,1-3H3,(H,35,37,38);7-9,12-13H,3-6H2,1-2H3,(H,22,23,24);6-7H,1-5H3,(H2,14,15);1-3H;1-3H,(H2,14,15,16);1-3H;7-8H,3-6,9H2,1-2H3;1-3H;1-4H,(H,8,9);(H5,2,3,4);7*1H4/p-1
• InChIKey: WHJHQKGUYMNLRT-UHFFFAOYSA-M
• XLogP: 31.56
• TPSA: 444.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2891.83
LogP ≤ 5	31.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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'}, {'alert_name': 'sulfinic_acid', '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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158570844) 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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is C.C.C.C.C.C.C.CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.COc1nc(N)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.O=S([O-])c1ccccc1Cl.[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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is WHJHQKGUYMNLRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31ClF3N5O3S.C17H20BrF3N4.C12H19BN2O3.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C8H18N2.C7H3BrF4.C6H5ClO2S.CH5N3.7CH4/c1-39(2)22-11-8-20(9-12-22)37-29-35-16-19-14-18(15-24(27(19)38-29)30(32,33)34)23-13-10-21(36-28(23)42-3)17-43(40,41)26-7-5-4-6-25(26)31;1-25(2)13-5-3-12(4-6-13)23-16-22-9-10-7-11(18)8-14(15(10)24-16)17(19,20)21;1-11(2)12(3,4)18-13(17-11)8-6-7-9(14)15-10(8)16-5;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;1-10(2)8-5-3-7(9)4-6-8;8-4-1-2-6(9)5(3-4)7(10,11)12;7-5-3-1-2-4-6(5)10(8)9;2-1(3)4;;;;;;;/h4-7,10,13-16,20,22H,8-9,11-12,17H2,1-3H3,(H,35,37,38);7-9,12-13H,3-6H2,1-2H3,(H,22,23,24);6-7H,1-5H3,(H2,14,15);1-3H;1-3H,(H2,14,15,16);1-3H;7-8H,3-6,9H2,1-2H3;1-3H;1-4H,(H,8,9);(H5,2,3,4);7*1H4/p-1.

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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 2891.83 g/mol, XLogP of 31.56, 16 rotatable bonds, 8 hydrogen bond donors, and 28 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;1-N-[6-bromo-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;guanidine;methane;6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158570844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).