2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline

C14H8BrF3N2O — CID 81494729

IUPAC2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc2cccc(Br)c2o1
InChIInChI=1S/C14H8BrF3N2O/c15-9-2-1-3-11-12(9)21-13(20-11)8-5-4-7(6-10(8)19)14(16,17)18/h1-6H,19H2
InChIKeyPNPLAPONSUILQG-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.86
Rot. Bonds1

About 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline

2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 81494729) has the molecular formula C14H8BrF3N2O and a molecular weight of 357.13 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
PubChem CID81494729
Molecular FormulaC14H8BrF3N2O
Molecular Weight357.13 g/mol
Exact Mass355.98
IUPAC Name2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc2cccc(Br)c2o1
InChIInChI=1S/C14H8BrF3N2O/c15-9-2-1-3-11-12(9)21-13(20-11)8-5-4-7(6-10(8)19)14(16,17)18/h1-6H,19H2
InChIKeyPNPLAPONSUILQG-UHFFFAOYSA-N
XLogP4.86
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline (CID 81494729) is 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-c1nc2cccc(Br)c2o1.
What is the InChIKey of 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is PNPLAPONSUILQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O/c15-9-2-1-3-11-12(9)21-13(20-11)8-5-4-7(6-10(8)19)14(16,17)18/h1-6H,19H2.
What are the key properties of 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 357.13 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81494729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).