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

C12H12F3NO3 — CID 90912970

IUPAC2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
SMILESCCC1(C)NC(=O)c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C12H12F3NO3/c1-3-11(2)16-10(17)8-6-7(18-12(13,14)15)4-5-9(8)19-11/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyAQRGXMQWCJCYMG-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.83
Rot. Bonds2

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

2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one (PubChem CID 90912970) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
PubChem CID90912970
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
SMILESCCC1(C)NC(=O)c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C12H12F3NO3/c1-3-11(2)16-10(17)8-6-7(18-12(13,14)15)4-5-9(8)19-11/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyAQRGXMQWCJCYMG-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-methyl-6-propan-2-yloxy-3H-1,3-benzoxazin-4-one
CID 90723603
(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
CID 684178
2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one
CID 10780190
2,2-dimethyl-6-(trifluoromethoxy)-1a,7b-dihydrooxireno[2,3-c]chromene
CID 14857401
1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608591
N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
CID 139467935
2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine
CID 10710946
8-(3,3-dihydroxypropyl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 156667005
3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one
CID 106702214
2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethoxy)-1,3-benzoxazine
CID 10520962
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one
CID 146396136

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one?
The IUPAC name of 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one (CID 90912970) is 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one?
The canonical SMILES for 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one is CCC1(C)NC(=O)c2cc(OC(F)(F)F)ccc2O1.
What is the InChIKey of 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one?
The InChIKey is AQRGXMQWCJCYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-3-11(2)16-10(17)8-6-7(18-12(13,14)15)4-5-9(8)19-11/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one?
2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one has a molecular weight of 275.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 90912970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).