8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine

C15H9BrF3NO — CID 118982281

IUPAC8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc(C2C=Nc3cccc(Br)c3O2)cc1
InChIInChI=1S/C15H9BrF3NO/c16-11-2-1-3-12-14(11)21-13(8-20-12)9-4-6-10(7-5-9)15(17,18)19/h1-8,13H
InChIKeyONEUFCLTAPOXBJ-UHFFFAOYSA-N
MW356.14 g/mol
LogP5.30
Rot. Bonds1

About 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine

8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine (PubChem CID 118982281) has the molecular formula C15H9BrF3NO and a molecular weight of 356.14 g/mol. Its IUPAC name is 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine
PubChem CID118982281
Molecular FormulaC15H9BrF3NO
Molecular Weight356.14 g/mol
Exact Mass354.98
IUPAC Name8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc(C2C=Nc3cccc(Br)c3O2)cc1
InChIInChI=1S/C15H9BrF3NO/c16-11-2-1-3-12-14(11)21-13(8-20-12)9-4-6-10(7-5-9)15(17,18)19/h1-8,13H
InChIKeyONEUFCLTAPOXBJ-UHFFFAOYSA-N
XLogP5.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.14
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine (CID 118982281) is 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine is FC(F)(F)c1ccc(C2C=Nc3cccc(Br)c3O2)cc1.
What is the InChIKey of 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine?
The InChIKey is ONEUFCLTAPOXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO/c16-11-2-1-3-12-14(11)21-13(8-20-12)9-4-6-10(7-5-9)15(17,18)19/h1-8,13H.
What are the key properties of 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine?
8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine has a molecular weight of 356.14 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[4-(trifluoromethyl)phenyl]-2H-1,4-benzoxazine is sourced from PubChem (CID 118982281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).