6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile

C9H2BrF4NO2 — CID 117496554

IUPAC6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile
SMILESN#Cc1cc2c(cc1Br)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C9H2BrF4NO2/c10-5-2-7-6(1-4(5)3-15)16-8(11,12)9(13,14)17-7/h1-2H
InChIKeyAJWCKLWWAWYKOQ-UHFFFAOYSA-N
MW312.02 g/mol
LogP3.28
Rot. Bonds

About 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile

6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile (PubChem CID 117496554) has the molecular formula C9H2BrF4NO2 and a molecular weight of 312.02 g/mol. Its IUPAC name is 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile
PubChem CID117496554
Molecular FormulaC9H2BrF4NO2
Molecular Weight312.02 g/mol
Exact Mass310.92
IUPAC Name6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile
SMILESN#Cc1cc2c(cc1Br)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C9H2BrF4NO2/c10-5-2-7-6(1-4(5)3-15)16-8(11,12)9(13,14)17-7/h1-2H
InChIKeyAJWCKLWWAWYKOQ-UHFFFAOYSA-N
XLogP3.28
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.02
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
2,4,5-tribromobenzonitrile
CID 119003034
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
6-bromo-3,3-difluoroindene-5-carbonitrile
CID 163394126
2,4-dibromo-5-methylbenzonitrile
CID 12580552
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
CID 86811052
2,2-dimethylbenzo[f][1,3]benzodioxole-6,7-dicarbonitrile
CID 135012024
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile (CID 117496554) is 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile is N#Cc1cc2c(cc1Br)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is AJWCKLWWAWYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF4NO2/c10-5-2-7-6(1-4(5)3-15)16-8(11,12)9(13,14)17-7/h1-2H.
What are the key properties of 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile?
6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 312.02 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 117496554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).