2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile

C9H5BrF3NO — CID 107534426

IUPAC2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(F)F)c(F)c1Br
InChIInChI=1S/C9H5BrF3NO/c10-8-5(3-14)1-2-6(9(8)13)15-4-7(11)12/h1-2,7H,4H2
InChIKeyWWVILFLISXOMQE-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.10
Rot. Bonds3

About 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile

2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile (PubChem CID 107534426) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
PubChem CID107534426
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(F)F)c(F)c1Br
InChIInChI=1S/C9H5BrF3NO/c10-8-5(3-14)1-2-6(9(8)13)15-4-7(11)12/h1-2,7H,4H2
InChIKeyWWVILFLISXOMQE-UHFFFAOYSA-N
XLogP3.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-[(2R)-2-hydroxypropoxy]benzonitrile
CID 156855931
[2-bromo-4-(2,2-difluoroethoxy)-3-fluorophenyl]methanamine
CID 107532733
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
CID 138986532
4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile
CID 107539832
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
2-bromo-3-fluoro-4-(morpholin-2-ylmethoxy)benzonitrile
CID 107539843

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile (CID 107534426) is 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile is N#Cc1ccc(OCC(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile?
The InChIKey is WWVILFLISXOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c10-8-5(3-14)1-2-6(9(8)13)15-4-7(11)12/h1-2,7H,4H2.
What are the key properties of 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile?
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile has a molecular weight of 280.04 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107534426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).