3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione

C20H9BrF3NO3 — CID 176516539

IUPAC3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione
SMILESO=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1c(F)cccc1Br
InChIInChI=1S/C20H9BrF3NO3/c21-14-2-1-3-15(23)18(14)25-19(26)13-8-10(4-7-17(13)28-20(25)27)12-6-5-11(22)9-16(12)24/h1-9H
InChIKeyVHUHXYCFRVSQKF-UHFFFAOYSA-N
MW448.19 g/mol
LogP4.79
Rot. Bonds2

About 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione

3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione (PubChem CID 176516539) has the molecular formula C20H9BrF3NO3 and a molecular weight of 448.19 g/mol. Its IUPAC name is 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione
PubChem CID176516539
Molecular FormulaC20H9BrF3NO3
Molecular Weight448.19 g/mol
Exact Mass446.97
IUPAC Name3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione
SMILESO=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1c(F)cccc1Br
InChIInChI=1S/C20H9BrF3NO3/c21-14-2-1-3-15(23)18(14)25-19(26)13-8-10(4-7-17(13)28-20(25)27)12-6-5-11(22)9-16(12)24/h1-9H
InChIKeyVHUHXYCFRVSQKF-UHFFFAOYSA-N
XLogP4.79
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.19
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione?
The IUPAC name of 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione (CID 176516539) is 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione is O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1c(F)cccc1Br.
What is the InChIKey of 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione?
The InChIKey is VHUHXYCFRVSQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrF3NO3/c21-14-2-1-3-15(23)18(14)25-19(26)13-8-10(4-7-17(13)28-20(25)27)12-6-5-11(22)9-16(12)24/h1-9H.
What are the key properties of 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione?
3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione has a molecular weight of 448.19 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-fluorophenyl)-6-(2,4-difluorophenyl)-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 176516539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).