6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C9H5BrF3NO2 — CID 122155377

IUPAC6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(Br)cc2C(F)(F)F)N1
InChIInChI=1S/C9H5BrF3NO2/c10-4-1-5(9(11,12)13)8-6(2-4)14-7(15)3-16-8/h1-2H,3H2,(H,14,15)
InChIKeyMIOKPGIGHPAXBJ-UHFFFAOYSA-N
MW296.04 g/mol
LogP2.80
Rot. Bonds

About 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 122155377) has the molecular formula C9H5BrF3NO2 and a molecular weight of 296.04 g/mol. Its IUPAC name is 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID122155377
Molecular FormulaC9H5BrF3NO2
Molecular Weight296.04 g/mol
Exact Mass294.95
IUPAC Name6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(Br)cc2C(F)(F)F)N1
InChIInChI=1S/C9H5BrF3NO2/c10-4-1-5(9(11,12)13)8-6(2-4)14-7(15)3-16-8/h1-2H,3H2,(H,14,15)
InChIKeyMIOKPGIGHPAXBJ-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.04
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 122155377) is 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(cc(Br)cc2C(F)(F)F)N1.
What is the InChIKey of 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is MIOKPGIGHPAXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO2/c10-4-1-5(9(11,12)13)8-6(2-4)14-7(15)3-16-8/h1-2H,3H2,(H,14,15).
What are the key properties of 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 296.04 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 122155377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).