4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine

C14H10F3N3O2 — CID 24805423

IUPAC4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine
SMILESNc1ccc(-c2ccc(OC(F)(F)F)c3onc(N)c23)cc1
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)21-10-6-5-9(7-1-3-8(18)4-2-7)11-12(10)22-20-13(11)19/h1-6H,18H2,(H2,19,20)
InChIKeyBTJRPEQVPNDHGM-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.56
Rot. Bonds2

About 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine

4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine (PubChem CID 24805423) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine
PubChem CID24805423
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine
SMILESNc1ccc(-c2ccc(OC(F)(F)F)c3onc(N)c23)cc1
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)21-10-6-5-9(7-1-3-8(18)4-2-7)11-12(10)22-20-13(11)19/h1-6H,18H2,(H2,19,20)
InChIKeyBTJRPEQVPNDHGM-UHFFFAOYSA-N
XLogP3.56
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
The IUPAC name of 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine (CID 24805423) is 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine is Nc1ccc(-c2ccc(OC(F)(F)F)c3onc(N)c23)cc1.
What is the InChIKey of 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
The InChIKey is BTJRPEQVPNDHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c15-14(16,17)21-10-6-5-9(7-1-3-8(18)4-2-7)11-12(10)22-20-13(11)19/h1-6H,18H2,(H2,19,20).
What are the key properties of 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine?
4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine has a molecular weight of 309.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-7-(trifluoromethoxy)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 24805423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).