4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride

C82H90BBr4Cl3F10N14O6 — CID 167652813

IUPAC4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESBrc1ccc(Br)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCOCCC(F)(F)F.CCOCCC(F)(F)F.CN(c1cccc(-c2ccc(N3CCOC[C@@H]3C(F)(F)F)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.Cl.FC[C@H]1COCCN1.Nc1ccc(Br)cc1
InChIInChI=1S/C27H22ClF3N6O.C16H11BrClN5.C12H18BNO2.C6H4Br2.C6H6BrN.2C5H9F3O.C5H10FNO.ClH/c1-35(25-22-10-7-19(28)14-23(22)37-16-32-34-26(37)33-25)21-4-2-3-18(13-21)17-5-8-20(9-6-17)36-11-12-38-15-24(36)27(29,30)31;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5;2*1-2-9-4-3-5(6,7)8;6-3-5-4-8-2-1-7-5;/h2-10,13-14,16,24H,11-12,15H2,1H3;2-9H,1H3;5-8H,14H2,1-4H3;1-4H;1-4H,8H2;2*2-4H2,1H3;5,7H,1-4H2;1H/t24-;;;;;;;5-;/m1......0./s1
InChIKeySJLWJXJHTOZKIO-KZXUSDRDSA-N
MW1994.48 g/mol
LogP21.72
Rot. Bonds14

About 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride

4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (PubChem CID 167652813) has the molecular formula C82H90BBr4Cl3F10N14O6 and a molecular weight of 1994.48 g/mol. Its IUPAC name is 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
PubChem CID167652813
Molecular FormulaC82H90BBr4Cl3F10N14O6
Molecular Weight1994.48 g/mol
Exact Mass1988.29
IUPAC Name4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESBrc1ccc(Br)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCOCCC(F)(F)F.CCOCCC(F)(F)F.CN(c1cccc(-c2ccc(N3CCOC[C@@H]3C(F)(F)F)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.Cl.FC[C@H]1COCCN1.Nc1ccc(Br)cc1
InChIInChI=1S/C27H22ClF3N6O.C16H11BrClN5.C12H18BNO2.C6H4Br2.C6H6BrN.2C5H9F3O.C5H10FNO.ClH/c1-35(25-22-10-7-19(28)14-23(22)37-16-32-34-26(37)33-25)21-4-2-3-18(13-21)17-5-8-20(9-6-17)36-11-12-38-15-24(36)27(29,30)31;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5;2*1-2-9-4-3-5(6,7)8;6-3-5-4-8-2-1-7-5;/h2-10,13-14,16,24H,11-12,15H2,1H3;2-9H,1H3;5-8H,14H2,1-4H3;1-4H;1-4H,8H2;2*2-4H2,1H3;5,7H,1-4H2;1H/t24-;;;;;;;5-;/m1......0./s1
InChIKeySJLWJXJHTOZKIO-KZXUSDRDSA-N
XLogP21.72
TPSA215.33 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.48
LogP ≤ 521.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride with MolForge

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Related Compounds

N-aminohydroxylamine;1-bromo-3-ethylbenzene;N-(3-bromophenyl)-7-chloro-2-hydrazinyl-N-methylquinazolin-4-amine;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(3-bromophenyl)-2,7-dichloro-N-methylquinazolin-4-amine;8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;diethoxymethoxyethane;2-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;2,4,7-trichloroquinazoline
CID 167651130
N-aminohydroxylamine;2-bromo-6-ethylpyridine;N-(6-bromo-2-pyridinyl)-7-chloro-2-hydrazinyl-N-methylquinazolin-4-amine;N-(6-bromo-2-pyridinyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(6-bromo-2-pyridinyl)-2,7-dichloro-N-methylquinazolin-4-amine;8-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;diethoxymethoxyethane;2-[4-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,4,7-trichloroquinazoline
CID 167708965
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 167636265
3-bromo-N-ethylaniline;(3E)-N-(3-bromophenyl)-6-chloro-N-ethyl-3-hydrazinylidene-4H-isoquinolin-1-amine;N-(3-bromophenyl)-8-chloro-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(3-bromophenyl)-2,7-dichloro-N-ethylquinazolin-4-amine;8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2,4,7-trichloroquinazoline
CID 172964849

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The IUPAC name of 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (CID 167652813) is 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.
What is the SMILES notation for 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The canonical SMILES for 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is Brc1ccc(Br)cc1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCOCCC(F)(F)F.CCOCCC(F)(F)F.CN(c1cccc(-c2ccc(N3CCOC[C@@H]3C(F)(F)F)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.Cl.FC[C@H]1COCCN1.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The InChIKey is SJLWJXJHTOZKIO-KZXUSDRDSA-N. The full InChI is InChI=1S/C27H22ClF3N6O.C16H11BrClN5.C12H18BNO2.C6H4Br2.C6H6BrN.2C5H9F3O.C5H10FNO.ClH/c1-35(25-22-10-7-19(28)14-23(22)37-16-32-34-26(37)33-25)21-4-2-3-18(13-21)17-5-8-20(9-6-17)36-11-12-38-15-24(36)27(29,30)31;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5;2*1-2-9-4-3-5(6,7)8;6-3-5-4-8-2-1-7-5;/h2-10,13-14,16,24H,11-12,15H2,1H3;2-9H,1H3;5-8H,14H2,1-4H3;1-4H;1-4H,8H2;2*2-4H2,1H3;5,7H,1-4H2;1H/t24-;;;;;;;5-;/m1......0./s1.
What are the key properties of 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride has a molecular weight of 1994.48 g/mol, XLogP of 21.72, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-[4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1,4-dibromobenzene;bis(3-ethoxy-1,1,1-trifluoropropane);(3R)-3-(fluoromethyl)morpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is sourced from PubChem (CID 167652813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).