3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol

C94H78Br4Cl3F20N23O2 — CID 167701220

IUPAC3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol
SMILESC#CC(C)(C)O.Fc1cc(Br)cc(N(CC(F)F)c2nc(Cl)nc3cccc(F)c23)c1.Fc1cc(Br)cc(NCC(F)F)c1.Fc1cccc2nc(Cl)nc(Cl)c12.NN.NNc1nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc2n1.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(C#CC(C)(C)O)c2)c2c(F)cccc21
InChIInChI=1S/C23H21F4N5O.C18H14BrF4N5.C16H9BrClF4N3.C16H12BrF4N5.C8H7BrF3N.C8H3Cl2FN2.C5H8O.H4N2/c1-13(28)32-18-6-4-5-17(25)20(18)21(30-22(32)29)31(12-19(26)27)16-10-14(9-15(24)11-16)7-8-23(2,3)33;1-9(24)28-14-4-2-3-13(21)16(14)17(26-18(28)25)27(8-15(22)23)12-6-10(19)5-11(20)7-12;17-8-4-9(19)6-10(5-8)25(7-13(21)22)15-14-11(20)2-1-3-12(14)23-16(18)24-15;17-8-4-9(18)6-10(5-8)26(7-13(20)21)15-14-11(19)2-1-3-12(14)23-16(24-15)25-22;9-5-1-6(10)3-7(2-5)13-4-8(11)12;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;1-4-5(2,3)6;1-2/h4-6,9-11,19,28-29,33H,12H2,1-3H3;2-7,15,24-25H,8H2,1H3;1-6,13H,7H2;1-6,13H,7,22H2,(H,23,24,25);1-3,8,13H,4H2;1-3H;1,6H,2-3H3;1-2H2/b28-13+,29-22+;24-9+,25-18+;;;;;;
InChIKeyYKLYZQLVACUXFO-RBHWKVDLSA-N
MW2367.75 g/mol
LogP24.61
Rot. Bonds20

About 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol

3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol (PubChem CID 167701220) has the molecular formula C94H78Br4Cl3F20N23O2 and a molecular weight of 2367.75 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol
PubChem CID167701220
Molecular FormulaC94H78Br4Cl3F20N23O2
Molecular Weight2367.75 g/mol
Exact Mass2361.22
IUPAC Name3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol
SMILESC#CC(C)(C)O.Fc1cc(Br)cc(N(CC(F)F)c2nc(Cl)nc3cccc(F)c23)c1.Fc1cc(Br)cc(NCC(F)F)c1.Fc1cccc2nc(Cl)nc(Cl)c12.NN.NNc1nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc2n1.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(C#CC(C)(C)O)c2)c2c(F)cccc21
InChIInChI=1S/C23H21F4N5O.C18H14BrF4N5.C16H9BrClF4N3.C16H12BrF4N5.C8H7BrF3N.C8H3Cl2FN2.C5H8O.H4N2/c1-13(28)32-18-6-4-5-17(25)20(18)21(30-22(32)29)31(12-19(26)27)16-10-14(9-15(24)11-16)7-8-23(2,3)33;1-9(24)28-14-4-2-3-13(21)16(14)17(26-18(28)25)27(8-15(22)23)12-6-10(19)5-11(20)7-12;17-8-4-9(19)6-10(5-8)25(7-13(21)22)15-14-11(20)2-1-3-12(14)23-16(18)24-15;17-8-4-9(18)6-10(5-8)26(7-13(20)21)15-14-11(19)2-1-3-12(14)23-16(24-15)25-22;9-5-1-6(10)3-7(2-5)13-4-8(11)12;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;1-4-5(2,3)6;1-2/h4-6,9-11,19,28-29,33H,12H2,1-3H3;2-7,15,24-25H,8H2,1H3;1-6,13H,7H2;1-6,13H,7,22H2,(H,23,24,25);1-3,8,13H,4H2;1-3H;1,6H,2-3H3;1-2H2/b28-13+,29-22+;24-9+,25-18+;;;;;;
InChIKeyYKLYZQLVACUXFO-RBHWKVDLSA-N
XLogP24.61
TPSA363.92 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002367.75
LogP ≤ 524.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

2-(aminomethyl)-N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,4-dichloro-5-fluoroquinazoline;N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-(3-methoxy-3-methylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3-methoxy-3-methylbut-1-yne
CID 167592123
6-bromo-1-(2-chloro-5-fluoroquinazolin-4-yl)-2,3,4,5-tetrahydro-1-benzazepine;6-bromo-2,3,4,5-tetrahydro-1H-1-benzazepine;5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;[4-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-5-fluoroquinazolin-2-yl]hydrazine;2,4-dichloro-5-fluoroquinazoline;4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol
CID 167621642

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol?
The IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol (CID 167701220) is 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol.
What is the SMILES notation for 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol?
The canonical SMILES for 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol is C#CC(C)(C)O.Fc1cc(Br)cc(N(CC(F)F)c2nc(Cl)nc3cccc(F)c23)c1.Fc1cc(Br)cc(NCC(F)F)c1.Fc1cccc2nc(Cl)nc(Cl)c12.NN.NNc1nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc2n1.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(C#CC(C)(C)O)c2)c2c(F)cccc21.
What is the InChIKey of 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol?
The InChIKey is YKLYZQLVACUXFO-RBHWKVDLSA-N. The full InChI is InChI=1S/C23H21F4N5O.C18H14BrF4N5.C16H9BrClF4N3.C16H12BrF4N5.C8H7BrF3N.C8H3Cl2FN2.C5H8O.H4N2/c1-13(28)32-18-6-4-5-17(25)20(18)21(30-22(32)29)31(12-19(26)27)16-10-14(9-15(24)11-16)7-8-23(2,3)33;1-9(24)28-14-4-2-3-13(21)16(14)17(26-18(28)25)27(8-15(22)23)12-6-10(19)5-11(20)7-12;17-8-4-9(19)6-10(5-8)25(7-13(21)22)15-14-11(20)2-1-3-12(14)23-16(18)24-15;17-8-4-9(18)6-10(5-8)26(7-13(20)21)15-14-11(19)2-1-3-12(14)23-16(24-15)25-22;9-5-1-6(10)3-7(2-5)13-4-8(11)12;9-7-6-4(11)2-1-3-5(6)12-8(10)13-7;1-4-5(2,3)6;1-2/h4-6,9-11,19,28-29,33H,12H2,1-3H3;2-7,15,24-25H,8H2,1H3;1-6,13H,7H2;1-6,13H,7,22H2,(H,23,24,25);1-3,8,13H,4H2;1-3H;1,6H,2-3H3;1-2H2/b28-13+,29-22+;24-9+,25-18+;;;;;;.
What are the key properties of 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol?
3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol has a molecular weight of 2367.75 g/mol, XLogP of 24.61, 20 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline;N-(3-bromo-5-fluorophenyl)-2-chloro-N-(2,2-difluoroethyl)-5-fluoroquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine;N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-5-fluoro-2-hydrazinylquinazolin-4-amine;2,4-dichloro-5-fluoroquinazoline;4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol;hydrazine;2-methylbut-3-yn-2-ol is sourced from PubChem (CID 167701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).