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

C99H89BrF18N18O6 — CID 163987211

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

2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine (PubChem CID 163987211) has the molecular formula C99H89BrF18N18O6 and a molecular weight of 2048.79 g/mol. Its IUPAC name is 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine.

Molecular Properties

• Compound Name: 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine
• PubChem CID: 163987211
• Molecular Formula: C99H89BrF18N18O6
• Molecular Weight: 2048.79 g/mol
• Exact Mass: 2046.61
• IUPAC Name: 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine
• SMILES: CC(C)c1cc(N)cc2nc(-c3ccc(N)cc3C(F)(F)F)oc12.CCCc1cc(N)cc2nc(-c3ccc(N)cc3C(F)(F)F)oc12.CCc1cc2oc(-c3c(C)cc(N)cc3C(F)(F)F)nc2cc1N.Cc1c(N)cc(C)c2oc(-c3ccc(N)cc3C(F)(F)F)nc12.Cc1cc(N)cc(C(F)(F)F)c1-c1nc2c(C)c(N)c(Br)cc2o1.Cc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2c(C)c1N
• InChI: InChI=1S/3C17H16F3N3O.C16H13BrF3N3O.2C16H14F3N3O/c1-8(2)12-5-10(22)7-14-15(12)24-16(23-14)11-4-3-9(21)6-13(11)17(18,19)20;1-3-9-5-14-13(7-12(9)22)23-16(24-14)15-8(2)4-10(21)6-11(15)17(18,19)20;1-2-3-9-6-11(22)8-14-15(9)24-16(23-14)12-5-4-10(21)7-13(12)17(18,19)20;1-6-3-8(21)4-9(16(18,19)20)12(6)15-23-14-7(2)13(22)10(17)5-11(14)24-15;1-7-5-12-14(8(2)13(7)21)22-15(23-12)10-4-3-9(20)6-11(10)16(17,18)19;1-7-5-12(21)8(2)13-14(7)23-15(22-13)10-4-3-9(20)6-11(10)16(17,18)19/h3-8H,21-22H2,1-2H3;4-7H,3,21-22H2,1-2H3;4-8H,2-3,21-22H2,1H3;3-5H,21-22H2,1-2H3;2*3-6H,20-21H2,1-2H3
• InChIKey: TXJYOHKEAZAJEP-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 468.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.79
LogP ≤ 5	27.63
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-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine?

The IUPAC name of 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine (CID 163987211) is 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine.

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

The canonical SMILES for 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine is CC(C)c1cc(N)cc2nc(-c3ccc(N)cc3C(F)(F)F)oc12.CCCc1cc(N)cc2nc(-c3ccc(N)cc3C(F)(F)F)oc12.CCc1cc2oc(-c3c(C)cc(N)cc3C(F)(F)F)nc2cc1N.Cc1c(N)cc(C)c2oc(-c3ccc(N)cc3C(F)(F)F)nc12.Cc1cc(N)cc(C(F)(F)F)c1-c1nc2c(C)c(N)c(Br)cc2o1.Cc1cc2oc(-c3ccc(N)cc3C(F)(F)F)nc2c(C)c1N.

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

The InChIKey is TXJYOHKEAZAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H16F3N3O.C16H13BrF3N3O.2C16H14F3N3O/c1-8(2)12-5-10(22)7-14-15(12)24-16(23-14)11-4-3-9(21)6-13(11)17(18,19)20;1-3-9-5-14-13(7-12(9)22)23-16(24-14)15-8(2)4-10(21)6-11(15)17(18,19)20;1-2-3-9-6-11(22)8-14-15(9)24-16(23-14)12-5-4-10(21)7-13(12)17(18,19)20;1-6-3-8(21)4-9(16(18,19)20)12(6)15-23-14-7(2)13(22)10(17)5-11(14)24-15;1-7-5-12-14(8(2)13(7)21)22-15(23-12)10-4-3-9(20)6-11(10)16(17,18)19;1-7-5-12(21)8(2)13-14(7)23-15(22-13)10-4-3-9(20)6-11(10)16(17,18)19/h3-8H,21-22H2,1-2H3;4-7H,3,21-22H2,1-2H3;4-8H,2-3,21-22H2,1H3;3-5H,21-22H2,1-2H3;2*3-6H,20-21H2,1-2H3.

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

2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine has a molecular weight of 2048.79 g/mol, XLogP of 27.63, 10 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,6-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propan-2-yl-1,3-benzoxazol-5-amine;2-[4-amino-2-(trifluoromethyl)phenyl]-7-propyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163987211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).