7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one

C15H11F3N2O2 — CID 86342395

IUPAC7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)9-2-1-3-10(6-9)19-11-4-5-12-13(7-11)22-8-14(21)20-12/h1-7,19H,8H2,(H,20,21)
InChIKeyOZYDBDUDGNXUNU-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.78
Rot. Bonds2

About 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one

7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one (PubChem CID 86342395) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one
PubChem CID86342395
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)9-2-1-3-10(6-9)19-11-4-5-12-13(7-11)22-8-14(21)20-12/h1-7,19H,8H2,(H,20,21)
InChIKeyOZYDBDUDGNXUNU-UHFFFAOYSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one (CID 86342395) is 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(Nc3cccc(C(F)(F)F)c3)ccc2N1.
What is the InChIKey of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one?
The InChIKey is OZYDBDUDGNXUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)9-2-1-3-10(6-9)19-11-4-5-12-13(7-11)22-8-14(21)20-12/h1-7,19H,8H2,(H,20,21).
What are the key properties of 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one?
7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one has a molecular weight of 308.26 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 86342395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).