6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one

C15H9F4NO2 — CID 118982343

IUPAC6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(F)ccc2OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9F4NO2/c16-10-5-6-12-11(7-10)20-14(21)13(22-12)8-1-3-9(4-2-8)15(17,18)19/h1-7,13H,(H,20,21)
InChIKeyOPCHDRUGPNKBCE-UHFFFAOYSA-N
MW311.23 g/mol
LogP3.92
Rot. Bonds1

About 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one

6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 118982343) has the molecular formula C15H9F4NO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
PubChem CID118982343
Molecular FormulaC15H9F4NO2
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Name6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(F)ccc2OC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9F4NO2/c16-10-5-6-12-11(7-10)20-14(21)13(22-12)8-1-3-9(4-2-8)15(17,18)19/h1-7,13H,(H,20,21)
InChIKeyOPCHDRUGPNKBCE-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one
CID 173238633
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
(3R)-3-amino-7-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 21091513
5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 140521253
2-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 142795120
5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 13092013
(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
CID 71505773
(3R,5S)-5-(4-fluorophenyl)-6,6-dimethyl-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 162351735
5-fluoro-2,3-dihydro-1,3-benzoxazol-2-amine
CID 164602655
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one (CID 118982343) is 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(F)ccc2OC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OPCHDRUGPNKBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO2/c16-10-5-6-12-11(7-10)20-14(21)13(22-12)8-1-3-9(4-2-8)15(17,18)19/h1-7,13H,(H,20,21).
What are the key properties of 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 311.23 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 118982343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).