2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate

C13H12F3NO4 — CID 67742499

IUPAC2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
SMILESCC(=O)OCCN1COc2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C13H12F3NO4/c1-8(18)20-5-4-17-7-21-11-6-9(13(14,15)16)2-3-10(11)12(17)19/h2-3,6H,4-5,7H2,1H3
InChIKeyYBFKALVNQKUNHX-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.06
Rot. Bonds3

About 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate

2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate (PubChem CID 67742499) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
PubChem CID67742499
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
SMILESCC(=O)OCCN1COc2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C13H12F3NO4/c1-8(18)20-5-4-17-7-21-11-6-9(13(14,15)16)2-3-10(11)12(17)19/h2-3,6H,4-5,7H2,1H3
InChIKeyYBFKALVNQKUNHX-UHFFFAOYSA-N
XLogP2.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate
CID 54438353
4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one
CID 123316473
2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
CID 18997101
6-methoxy-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-2H-1,3-benzoxazin-4-one
CID 67758567
4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde
CID 19707030
[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
CID 68703865
2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
CID 141103180
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
CID 156828467
CID 173441147
CID 173441147
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-(trifluoromethyl)benzamide
CID 18571570
3-ethyl-7,8-dihydro-2H-[1,4]dioxino[2,3-g][1,3]benzoxazin-4-one
CID 70641618
[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate
CID 174518528

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate?
The IUPAC name of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate (CID 67742499) is 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate.
What is the SMILES notation for 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate?
The canonical SMILES for 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate is CC(=O)OCCN1COc2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate?
The InChIKey is YBFKALVNQKUNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-8(18)20-5-4-17-7-21-11-6-9(13(14,15)16)2-3-10(11)12(17)19/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate?
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate has a molecular weight of 303.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate is sourced from PubChem (CID 67742499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).