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

C10H6F3NO3 — CID 22124919

IUPAC5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCOc1cccc2nc(C(F)(F)F)oc(=O)c12
InChIInChI=1S/C10H6F3NO3/c1-16-6-4-2-3-5-7(6)8(15)17-9(14-5)10(11,12)13/h2-4H,1H3
InChIKeyVMXAAQLRBIZSAJ-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.22
Rot. Bonds1

About 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one

5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 22124919) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID22124919
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCOc1cccc2nc(C(F)(F)F)oc(=O)c12
InChIInChI=1S/C10H6F3NO3/c1-16-6-4-2-3-5-7(6)8(15)17-9(14-5)10(11,12)13/h2-4H,1H3
InChIKeyVMXAAQLRBIZSAJ-UHFFFAOYSA-N
XLogP2.22
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 22124919) is 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one is COc1cccc2nc(C(F)(F)F)oc(=O)c12.
What is the InChIKey of 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is VMXAAQLRBIZSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c1-16-6-4-2-3-5-7(6)8(15)17-9(14-5)10(11,12)13/h2-4H,1H3.
What are the key properties of 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 245.16 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 22124919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).