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

C14H10F3N3O — CID 163210247

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc(-c2nc3cc(N)ccc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3O/c15-14(16,17)10-5-7(18)1-3-9(10)13-20-11-6-8(19)2-4-12(11)21-13/h1-6H,18-19H2
InChIKeyPJNVJKZFVLTFQO-UHFFFAOYSA-N
MW293.25 g/mol
LogP3.68
Rot. Bonds1

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

2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine (PubChem CID 163210247) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine
PubChem CID163210247
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc(-c2nc3cc(N)ccc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3O/c15-14(16,17)10-5-7(18)1-3-9(10)13-20-11-6-8(19)2-4-12(11)21-13/h1-6H,18-19H2
InChIKeyPJNVJKZFVLTFQO-UHFFFAOYSA-N
XLogP3.68
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.68
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]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine (CID 163210247) is 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine is Nc1ccc(-c2nc3cc(N)ccc3o2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine?
The InChIKey is PJNVJKZFVLTFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c15-14(16,17)10-5-7(18)1-3-9(10)13-20-11-6-8(19)2-4-12(11)21-13/h1-6H,18-19H2.
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine?
2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-amine has a molecular weight of 293.25 g/mol, XLogP of 3.68, 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]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163210247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).