5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C9H6F3NO2 — CID 67459955

IUPAC5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)5-2-1-3-6-8(5)13-7(14)4-15-6/h1-3H,4H2,(H,13,14)
InChIKeyNOUQGGZNUFDIOF-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.04
Rot. Bonds

About 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 67459955) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID67459955
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)5-2-1-3-6-8(5)13-7(14)4-15-6/h1-3H,4H2,(H,13,14)
InChIKeyNOUQGGZNUFDIOF-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 67459955) is 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(C(F)(F)F)c2N1.
What is the InChIKey of 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NOUQGGZNUFDIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)5-2-1-3-6-8(5)13-7(14)4-15-6/h1-3H,4H2,(H,13,14).
What are the key properties of 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 217.15 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67459955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).