2-(trifluoromethyl)-3,1-benzoxazin-4-one

C9H4F3NO2 — CID 914899

IUPAC2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(14)15-8/h1-4H
InChIKeyGHLXPUXNDMOETG-UHFFFAOYSA-N
MW215.13 g/mol
LogP2.21
Rot. Bonds

About 2-(trifluoromethyl)-3,1-benzoxazin-4-one

2-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 914899) has the molecular formula C9H4F3NO2 and a molecular weight of 215.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID914899
Molecular FormulaC9H4F3NO2
Molecular Weight215.13 g/mol
Exact Mass215.02
IUPAC Name2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(14)15-8/h1-4H
InChIKeyGHLXPUXNDMOETG-UHFFFAOYSA-N
XLogP2.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 914899) is 2-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-3,1-benzoxazin-4-one is O=c1oc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is GHLXPUXNDMOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(14)15-8/h1-4H.
What are the key properties of 2-(trifluoromethyl)-3,1-benzoxazin-4-one?
2-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 215.13 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 914899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).