ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one

C18H18F6N2O4 — CID 142168995

IUPACethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCCOC(C)=O.O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIInChI=1S/C14H10F6N2O2.C4H8O2/c15-13(16,17)6-22-1-2-24-11-5-9-7(3-10(11)22)8(14(18,19)20)4-12(23)21-9;1-3-6-4(2)5/h3-5H,1-2,6H2,(H,21,23);3H2,1-2H3
InChIKeyNYDZEQHLCNNHJC-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.88
Rot. Bonds2

About ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one

ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 142168995) has the molecular formula C18H18F6N2O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Nameethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID142168995
Molecular FormulaC18H18F6N2O4
Molecular Weight440.34 g/mol
Exact Mass440.12
IUPAC Nameethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCCOC(C)=O.O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIInChI=1S/C14H10F6N2O2.C4H8O2/c15-13(16,17)6-22-1-2-24-11-5-9-7(3-10(11)22)8(14(18,19)20)4-12(23)21-9;1-3-6-4(2)5/h3-5H,1-2,6H2,(H,21,23);3H2,1-2H3
InChIKeyNYDZEQHLCNNHJC-UHFFFAOYSA-N
XLogP3.88
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9885493
(2R)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9951041
1,3-dimethyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9817717
1-propyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9818221
3-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9820510
(15R)-7-(trifluoromethyl)-17-oxa-4,11-diazatetracyclo[8.7.0.0;{3,8}.0;{11,15}]heptadeca-1,3(8),6,9-tetraen-5-one
CID 9839661
1-ethyl-2-methyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9839747
1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9841404
1-(cyclopropylmethyl)-2-ethyl-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9841413
2-ethyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9842832
(2R)-2-(propan-2-yl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-1H,2H,3H,6H,7H-quinolino[7,6-b][1,4]oxazin-7-one
CID 9843571
(2R)-1,2,3,6-tetrahydro-2-isobutyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-7H-[1,4]oxazino[3,2-g]quinolin-7-one
CID 9844328

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (CID 142168995) is ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is CCOC(C)=O.O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F.
What is the InChIKey of ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is NYDZEQHLCNNHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O2.C4H8O2/c15-13(16,17)6-22-1-2-24-11-5-9-7(3-10(11)22)8(14(18,19)20)4-12(23)21-9;1-3-6-4(2)5/h3-5H,1-2,6H2,(H,21,23);3H2,1-2H3.
What are the key properties of ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 440.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 142168995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).