2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine

C93H71BrF24N18O6 — CID 163784422

About 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine

2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine (PubChem CID 163784422) has the molecular formula C93H71BrF24N18O6 and a molecular weight of 2072.57 g/mol. Its IUPAC name is 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

• Compound Name: 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
• PubChem CID: 163784422
• Molecular Formula: C93H71BrF24N18O6
• Molecular Weight: 2072.57 g/mol
• Exact Mass: 2070.46
• IUPAC Name: 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
• SMILES: CCc1cc(N)cc(C(F)(F)F)c1-c1nc2cc(N)ccc2o1.CCc1cc(N)cc2nc(-c3ccc(N)cc3C(F)(F)F)oc12.CCc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2cc1N.Cc1c(N)ccc2oc(-c3ccc(N)cc3C(F)(F)F)nc12.Nc1cc(C(F)(F)F)c(-c2nc3cc(N)c(Br)cc3o2)c(C(F)(F)F)c1.Nc1ccc(-c2nc3cc(N)cc(C(F)(F)F)c3o2)c(C(F)(F)F)c1
• InChI: InChI=1S/3C16H14F3N3O.C15H8BrF6N3O.C15H9F6N3O.C15H12F3N3O/c1-2-8-5-10(21)6-11(16(17,18)19)14(8)15-22-12-7-9(20)3-4-13(12)23-15;1-2-8-5-10(21)7-13-14(8)23-15(22-13)11-4-3-9(20)6-12(11)16(17,18)19;1-2-8-5-14-13(7-12(8)21)22-15(23-14)10-4-3-9(20)6-11(10)16(17,18)19;16-8-3-11-10(4-9(8)24)25-13(26-11)12-6(14(17,18)19)1-5(23)2-7(12)15(20,21)22;16-14(17,18)9-3-6(22)1-2-8(9)13-24-11-5-7(23)4-10(12(11)25-13)15(19,20)21;1-7-11(20)4-5-12-13(7)21-14(22-12)9-3-2-8(19)6-10(9)15(16,17)18/h3*3-7H,2,20-21H2,1H3;1-4H,23-24H2;1-5H,22-23H2;2-6H,19-20H2,1H3
• InChIKey: MRHSQNWBRGCALF-UHFFFAOYSA-N
• XLogP: 26.86
• TPSA: 468.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.57
LogP ≤ 5	26.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?

The IUPAC name of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine (CID 163784422) is 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine.

What is the SMILES notation for 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?

The canonical SMILES for 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine is CCc1cc(N)cc(C(F)(F)F)c1-c1nc2cc(N)ccc2o1.CCc1cc(N)cc2nc(-c3ccc(N)cc3C(F)(F)F)oc12.CCc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2cc1N.Cc1c(N)ccc2oc(-c3ccc(N)cc3C(F)(F)F)nc12.Nc1cc(C(F)(F)F)c(-c2nc3cc(N)c(Br)cc3o2)c(C(F)(F)F)c1.Nc1ccc(-c2nc3cc(N)cc(C(F)(F)F)c3o2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?

The InChIKey is MRHSQNWBRGCALF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14F3N3O.C15H8BrF6N3O.C15H9F6N3O.C15H12F3N3O/c1-2-8-5-10(21)6-11(16(17,18)19)14(8)15-22-12-7-9(20)3-4-13(12)23-15;1-2-8-5-10(21)7-13-14(8)23-15(22-13)11-4-3-9(20)6-12(11)16(17,18)19;1-2-8-5-14-13(7-12(8)21)22-15(23-14)10-4-3-9(20)6-11(10)16(17,18)19;16-8-3-11-10(4-9(8)24)25-13(26-11)12-6(14(17,18)19)1-5(23)2-7(12)15(20,21)22;16-14(17,18)9-3-6(22)1-2-8(9)13-24-11-5-7(23)4-10(12(11)25-13)15(19,20)21;1-7-11(20)4-5-12-13(7)21-14(22-12)9-3-2-8(19)6-10(9)15(16,17)18/h3*3-7H,2,20-21H2,1H3;1-4H,23-24H2;1-5H,22-23H2;2-6H,19-20H2,1H3.

What are the key properties of 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?

2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine has a molecular weight of 2072.57 g/mol, XLogP of 26.86, 9 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine;2-[4-amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163784422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).