2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine

C15H9F6N3O — CID 163784424

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc(-c2nc3cc(N)cc(C(F)(F)F)c3o2)c(C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3O/c16-14(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/h1-5H,22-23H2
InChIKeyUAQJEVWABZBTIX-UHFFFAOYSA-N
MW361.25 g/mol
LogP4.70
Rot. Bonds1

About 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine

2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine (PubChem CID 163784424) has the molecular formula C15H9F6N3O and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
PubChem CID163784424
Molecular FormulaC15H9F6N3O
Molecular Weight361.25 g/mol
Exact Mass361.06
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc(-c2nc3cc(N)cc(C(F)(F)F)c3o2)c(C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3O/c16-14(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/h1-5H,22-23H2
InChIKeyUAQJEVWABZBTIX-UHFFFAOYSA-N
XLogP4.70
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine (CID 163784424) is 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine is Nc1ccc(-c2nc3cc(N)cc(C(F)(F)F)c3o2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
The InChIKey is UAQJEVWABZBTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O/c16-14(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/h1-5H,22-23H2.
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
2-[4-amino-2-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine has a molecular weight of 361.25 g/mol, XLogP of 4.70, 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]-7-(trifluoromethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163784424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).