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

C10H6F3NO2 — CID 10680902

IUPAC5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(C(F)(F)F)oc(=O)c12
InChIInChI=1S/C10H6F3NO2/c1-5-3-2-4-6-7(5)8(15)16-9(14-6)10(11,12)13/h2-4H,1H3
InChIKeyNMGDXCBZTVNKBJ-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.52
Rot. Bonds

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

5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 10680902) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID10680902
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(C(F)(F)F)oc(=O)c12
InChIInChI=1S/C10H6F3NO2/c1-5-3-2-4-6-7(5)8(15)16-9(14-6)10(11,12)13/h2-4H,1H3
InChIKeyNMGDXCBZTVNKBJ-UHFFFAOYSA-N
XLogP2.52
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetanthranil
CID 68236
2-Phenyl-3,1-benzoxazin-4-one
CID 13926
2-Ethoxy-5-methyl-3,1-benzoxazin-4-one
CID 504661
2-Ethoxy-5-ethyl-3,1-benzoxazin-4-one
CID 504663
2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one
CID 914899
4H-3,1-Benzoxazine-4-one, 2-heptafluoropropyl-
CID 19389555
4H-3,1-Benzoxazine-4-one, 2-pentafluoroethyl-
CID 21731457
2-(2-Tolyl)-4H-3,1-benzoxazin-4-one
CID 810910
2-(4-fluorophenyl)-4H-3,1-benzoxazin-4-one
CID 708482
Methyl 2-Amino-4-(trifluoromethyl)benzoate
CID 12601886
2-(2-fluorophenyl)-4H-3,1-benzoxazin-4-one
CID 709912
2-Ethylsulfanyl-5-methyl-3,1-benzoxazin-4-one
CID 44362761

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 10680902) is 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one is Cc1cccc2nc(C(F)(F)F)oc(=O)c12.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is NMGDXCBZTVNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c1-5-3-2-4-6-7(5)8(15)16-9(14-6)10(11,12)13/h2-4H,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 229.16 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 10680902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).