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

C15H12F3N3O — CID 163784423

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine
SMILESCc1c(N)ccc2oc(-c3ccc(N)cc3C(F)(F)F)nc12
InChIInChI=1S/C15H12F3N3O/c1-7-11(20)4-5-12-13(7)21-14(22-12)9-3-2-8(19)6-10(9)15(16,17)18/h2-6H,19-20H2,1H3
InChIKeyZIUYYOQMSIYYIG-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.99
Rot. Bonds1

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

2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine (PubChem CID 163784423) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine
PubChem CID163784423
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine
SMILESCc1c(N)ccc2oc(-c3ccc(N)cc3C(F)(F)F)nc12
InChIInChI=1S/C15H12F3N3O/c1-7-11(20)4-5-12-13(7)21-14(22-12)9-3-2-8(19)6-10(9)15(16,17)18/h2-6H,19-20H2,1H3
InChIKeyZIUYYOQMSIYYIG-UHFFFAOYSA-N
XLogP3.99
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine (CID 163784423) is 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine is Cc1c(N)ccc2oc(-c3ccc(N)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine?
The InChIKey is ZIUYYOQMSIYYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-7-11(20)4-5-12-13(7)21-14(22-12)9-3-2-8(19)6-10(9)15(16,17)18/h2-6H,19-20H2,1H3.
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine?
2-[4-amino-2-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine has a molecular weight of 307.28 g/mol, XLogP of 3.99, 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-(trifluoromethyl)phenyl]-4-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163784423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).