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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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).