2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one

C12H10F3NO3 — CID 43340891

IUPAC2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)CC(F)(F)F)cc2NC1=O
InChIInChI=1S/C12H10F3NO3/c1-6-11(18)16-8-4-7(2-3-10(8)19-6)9(17)5-12(13,14)15/h2-4,6H,5H2,1H3,(H,16,18)
InChIKeyYLQSAKVZVRJDFN-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.54
Rot. Bonds2

About 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one

2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43340891) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID43340891
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)CC(F)(F)F)cc2NC1=O
InChIInChI=1S/C12H10F3NO3/c1-6-11(18)16-8-4-7(2-3-10(8)19-6)9(17)5-12(13,14)15/h2-4,6H,5H2,1H3,(H,16,18)
InChIKeyYLQSAKVZVRJDFN-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
CID 82347021
2-methyl-6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463663
2-methyl-6-(pyridine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43340904
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one (CID 43340891) is 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)CC(F)(F)F)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YLQSAKVZVRJDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-6-11(18)16-8-4-7(2-3-10(8)19-6)9(17)5-12(13,14)15/h2-4,6H,5H2,1H3,(H,16,18).
What are the key properties of 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 273.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43340891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).