2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one

C15H9BrF3NO3 — CID 118982302

IUPAC2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2OC1c1ccc(Br)cc1
InChIInChI=1S/C15H9BrF3NO3/c16-9-3-1-8(2-4-9)13-14(21)20-11-7-10(23-15(17,18)19)5-6-12(11)22-13/h1-7,13H,(H,20,21)
InChIKeyRANJJWAIMBRUPK-UHFFFAOYSA-N
MW388.14 g/mol
LogP4.42
Rot. Bonds2

About 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one

2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one (PubChem CID 118982302) has the molecular formula C15H9BrF3NO3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one
PubChem CID118982302
Molecular FormulaC15H9BrF3NO3
Molecular Weight388.14 g/mol
Exact Mass386.97
IUPAC Name2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2OC1c1ccc(Br)cc1
InChIInChI=1S/C15H9BrF3NO3/c16-9-3-1-8(2-4-9)13-14(21)20-11-7-10(23-15(17,18)19)5-6-12(11)22-13/h1-7,13H,(H,20,21)
InChIKeyRANJJWAIMBRUPK-UHFFFAOYSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one (CID 118982302) is 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(OC(F)(F)F)ccc2OC1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one?
The InChIKey is RANJJWAIMBRUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO3/c16-9-3-1-8(2-4-9)13-14(21)20-11-7-10(23-15(17,18)19)5-6-12(11)22-13/h1-7,13H,(H,20,21).
What are the key properties of 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one?
2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one has a molecular weight of 388.14 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-(trifluoromethoxy)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 118982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).