2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole

C11H7BrF4N2O2 — CID 20675417

IUPAC2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole
SMILESCCn1c(Br)nc2cc3c(cc21)OC(F)(F)C(F)(F)O3
InChIInChI=1S/C11H7BrF4N2O2/c1-2-18-6-4-8-7(3-5(6)17-9(18)12)19-10(13,14)11(15,16)20-8/h3-4H,2H2,1H3
InChIKeyWKPRZCRIEKXMKB-UHFFFAOYSA-N
MW355.09 g/mol
LogP3.78
Rot. Bonds1

About 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole

2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 20675417) has the molecular formula C11H7BrF4N2O2 and a molecular weight of 355.09 g/mol. Its IUPAC name is 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID20675417
Molecular FormulaC11H7BrF4N2O2
Molecular Weight355.09 g/mol
Exact Mass353.96
IUPAC Name2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole
SMILESCCn1c(Br)nc2cc3c(cc21)OC(F)(F)C(F)(F)O3
InChIInChI=1S/C11H7BrF4N2O2/c1-2-18-6-4-8-7(3-5(6)17-9(18)12)19-10(13,14)11(15,16)20-8/h3-4H,2H2,1H3
InChIKeyWKPRZCRIEKXMKB-UHFFFAOYSA-N
XLogP3.78
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.09
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-ethyl-5-methylbenzimidazole
CID 84799459
6-ethyl-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 145257578
6-bromo-1-ethyl-5-fluoro-2-methylbenzimidazole
CID 144859184
2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
CID 166928885
1-ethyl-5,6-difluoro-2-propan-2-ylbenzimidazole
CID 147971744
2-bromo-5-methyl-1-propylbenzimidazole
CID 84804393
2,5,6-tribromo-1-ethylbenzimidazol-4-amine
CID 135161024
1-ethyl-5,6-difluorobenzimidazol-2-amine
CID 82359171
6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
CID 54357745
1-ethyl-6-fluoro-2,5-dimethylbenzimidazole
CID 162381509
1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741069
1-(5-bromo-1-ethylbenzimidazol-2-yl)ethanol
CID 63023634

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole (CID 20675417) is 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole is CCn1c(Br)nc2cc3c(cc21)OC(F)(F)C(F)(F)O3.
What is the InChIKey of 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is WKPRZCRIEKXMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N2O2/c1-2-18-6-4-8-7(3-5(6)17-9(18)12)19-10(13,14)11(15,16)20-8/h3-4H,2H2,1H3.
What are the key properties of 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole?
2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 355.09 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 20675417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).