2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile

C17H11BrF2N2O — CID 59715231

IUPAC2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1CCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C17H11BrF2N2O/c18-14-5-7-16(23-17(19)20)11(8-14)4-6-15-12(9-21)2-1-3-13(15)10-22/h1-3,5,7-8,17H,4,6H2
InChIKeyOVLOGOPZYWXJOR-UHFFFAOYSA-N
MW377.19 g/mol
LogP4.58
Rot. Bonds5

About 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile

2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile (PubChem CID 59715231) has the molecular formula C17H11BrF2N2O and a molecular weight of 377.19 g/mol. Its IUPAC name is 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile
PubChem CID59715231
Molecular FormulaC17H11BrF2N2O
Molecular Weight377.19 g/mol
Exact Mass376.00
IUPAC Name2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1CCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C17H11BrF2N2O/c18-14-5-7-16(23-17(19)20)11(8-14)4-6-15-12(9-21)2-1-3-13(15)10-22/h1-3,5,7-8,17H,4,6H2
InChIKeyOVLOGOPZYWXJOR-UHFFFAOYSA-N
XLogP4.58
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
CID 78994094
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
5-bromo-2-[2-(difluoromethoxy)anilino]benzonitrile
CID 114890442
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366560
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
8-(difluoromethoxy)naphthalene-1-carbonitrile
CID 118824832
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile (CID 59715231) is 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1CCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile?
The InChIKey is OVLOGOPZYWXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N2O/c18-14-5-7-16(23-17(19)20)11(8-14)4-6-15-12(9-21)2-1-3-13(15)10-22/h1-3,5,7-8,17H,4,6H2.
What are the key properties of 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile?
2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile has a molecular weight of 377.19 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 59715231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).