4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

C40H36Br2Cl4F9N7O2 — CID 158532101

About 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 158532101) has the molecular formula C40H36Br2Cl4F9N7O2 and a molecular weight of 1119.38 g/mol. Its IUPAC name is 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
• PubChem CID: 158532101
• Molecular Formula: C40H36Br2Cl4F9N7O2
• Molecular Weight: 1119.38 g/mol
• Exact Mass: 1114.99
• IUPAC Name: 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
• SMILES: Cc1noc(C)c1-c1cc(N)c(NCC(F)(F)F)c(Cl)c1.Cc1noc(C)c1-c1ccc(NCC(F)(F)F)c(Cl)c1.FC(F)(F)CNc1ccc(Br)cc1Cl.Nc1ccc(Br)cc1Cl
• InChI: InChI=1S/C13H13ClF3N3O.C13H12ClF3N2O.C8H6BrClF3N.C6H5BrClN/c1-6-11(7(2)21-20-6)8-3-9(14)12(10(18)4-8)19-5-13(15,16)17;1-7-12(8(2)20-19-7)9-3-4-11(10(14)5-9)18-6-13(15,16)17;9-5-1-2-7(6(10)3-5)14-4-8(11,12)13;7-4-1-2-6(9)5(8)3-4/h3-4,19H,5,18H2,1-2H3;3-5,18H,6H2,1-2H3;1-3,14H,4H2;1-3H,9H2
• InChIKey: HNMPTBSSPCLFKE-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 140.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.38
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?

The IUPAC name of 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 158532101) is 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

What is the SMILES notation for 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?

The canonical SMILES for 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is Cc1noc(C)c1-c1cc(N)c(NCC(F)(F)F)c(Cl)c1.Cc1noc(C)c1-c1ccc(NCC(F)(F)F)c(Cl)c1.FC(F)(F)CNc1ccc(Br)cc1Cl.Nc1ccc(Br)cc1Cl.

What is the InChIKey of 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?

The InChIKey is HNMPTBSSPCLFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O.C13H12ClF3N2O.C8H6BrClF3N.C6H5BrClN/c1-6-11(7(2)21-20-6)8-3-9(14)12(10(18)4-8)19-5-13(15,16)17;1-7-12(8(2)20-19-7)9-3-4-11(10(14)5-9)18-6-13(15,16)17;9-5-1-2-7(6(10)3-5)14-4-8(11,12)13;7-4-1-2-6(9)5(8)3-4/h3-4,19H,5,18H2,1-2H3;3-5,18H,6H2,1-2H3;1-3,14H,4H2;1-3H,9H2.

What are the key properties of 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?

4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 1119.38 g/mol, XLogP of 15.52, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 158532101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).