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

C16H13BrF3N3O — CID 163987214

IUPAC2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine
SMILESCc1cc(N)cc(C(F)(F)F)c1-c1nc2c(C)c(N)c(Br)cc2o1
InChIInChI=1S/C16H13BrF3N3O/c1-6-3-8(21)4-9(16(18,19)20)12(6)15-23-14-7(2)13(22)10(17)5-11(14)24-15/h3-5H,21-22H2,1-2H3
InChIKeyNFCVTFOZWCNYGP-UHFFFAOYSA-N
MW400.20 g/mol
LogP5.06
Rot. Bonds1

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-bromo-4-methyl-1,3-benzoxazol-5-amine (PubChem CID 163987214) has the molecular formula C16H13BrF3N3O and a molecular weight of 400.20 g/mol. Its IUPAC name is 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine
PubChem CID163987214
Molecular FormulaC16H13BrF3N3O
Molecular Weight400.20 g/mol
Exact Mass399.02
IUPAC Name2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine
SMILESCc1cc(N)cc(C(F)(F)F)c1-c1nc2c(C)c(N)c(Br)cc2o1
InChIInChI=1S/C16H13BrF3N3O/c1-6-3-8(21)4-9(16(18,19)20)12(6)15-23-14-7(2)13(22)10(17)5-11(14)24-15/h3-5H,21-22H2,1-2H3
InChIKeyNFCVTFOZWCNYGP-UHFFFAOYSA-N
XLogP5.06
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.20
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
CID 736095
4,6-Dibromo-2-(2-naphthyl)-1,3-benzoxazol-5-amine
CID 2043542
N-[3-Bromo-3', 5'-dimethyl-5-(5-methylbenzoxazol-2-yl)biphenyl-2-yl]-2,2,2-trifluoroacetamide
CID 86637754
N-[2-bromo-4-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-yl]phenyl]acetamide
CID 140098130
2-[4-Amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 163210247
2-(4-Amino-2,6-dimethylphenyl)-6-bromo-4-methyl-1,3-benzoxazol-5-amine;2-(4-amino-2,6-dimethylphenyl)-6-ethyl-1,3-benzoxazol-5-amine;2-(4-amino-2-ethyl-6-methylphenyl)-1,3-benzoxazol-5-amine;2-(4-amino-2-methylphenyl)-4,7-dimethyl-1,3-benzoxazol-5-amine;2-(4-amino-2-methylphenyl)-6-ethyl-1,3-benzoxazol-5-amine;2-(4-amino-2-methylphenyl)-7-ethyl-1,3-benzoxazol-5-amine;2-(4-amino-2-methylphenyl)-6-methyl-4-(trifluoromethyl)-1,3-benzoxazol-5-amine;2-(4-amino-2-methylphenyl)-7-propan-2-yl-1,3-benzoxazol-5-amine;2-(4-amino-2-methylphenyl)-7-propyl-1,3-benzoxazol-5-amine
CID 163669330
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
2-[4-Amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine
CID 163784423
2-[4-Amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
CID 163784424
2-[4-Amino-2,6-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazol-5-amine
CID 163784425
2-[4-Amino-2-ethyl-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 163784426
2-[4-Amino-2-(trifluoromethyl)phenyl]-6-ethyl-1,3-benzoxazol-5-amine
CID 163784427

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?
The IUPAC name of 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine (CID 163987214) is 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-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?
The canonical SMILES for 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine is Cc1cc(N)cc(C(F)(F)F)c1-c1nc2c(C)c(N)c(Br)cc2o1.
What is the InChIKey of 2-[4-amino-2-methyl-6-(trifluoromethyl)phenyl]-6-bromo-4-methyl-1,3-benzoxazol-5-amine?
The InChIKey is NFCVTFOZWCNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3O/c1-6-3-8(21)4-9(16(18,19)20)12(6)15-23-14-7(2)13(22)10(17)5-11(14)24-15/h3-5H,21-22H2,1-2H3.
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-bromo-4-methyl-1,3-benzoxazol-5-amine has a molecular weight of 400.20 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 163987214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).