2-bromo-4-(2,2-difluoroethoxy)benzonitrile

C9H6BrF2NO — CID 107277090

IUPAC2-bromo-4-(2,2-difluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)F)cc1Br
InChIInChI=1S/C9H6BrF2NO/c10-8-3-7(14-5-9(11)12)2-1-6(8)4-13/h1-3,9H,5H2
InChIKeyKZHFOMSOFRGLNR-UHFFFAOYSA-N
MW262.05 g/mol
LogP2.96
Rot. Bonds3

About 2-bromo-4-(2,2-difluoroethoxy)benzonitrile

2-bromo-4-(2,2-difluoroethoxy)benzonitrile (PubChem CID 107277090) has the molecular formula C9H6BrF2NO and a molecular weight of 262.05 g/mol. Its IUPAC name is 2-bromo-4-(2,2-difluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,2-difluoroethoxy)benzonitrile
PubChem CID107277090
Molecular FormulaC9H6BrF2NO
Molecular Weight262.05 g/mol
Exact Mass260.96
IUPAC Name2-bromo-4-(2,2-difluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)F)cc1Br
InChIInChI=1S/C9H6BrF2NO/c10-8-3-7(14-5-9(11)12)2-1-6(8)4-13/h1-3,9H,5H2
InChIKeyKZHFOMSOFRGLNR-UHFFFAOYSA-N
XLogP2.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-(2,2-difluoroethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769
2-bromo-4-propoxybenzonitrile
CID 104573953
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
4-(2,2-difluoroethoxy)pyridine-2-carbonitrile
CID 71758116
2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
CID 155920723
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 107277073
2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)benzonitrile?
The IUPAC name of 2-bromo-4-(2,2-difluoroethoxy)benzonitrile (CID 107277090) is 2-bromo-4-(2,2-difluoroethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,2-difluoroethoxy)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,2-difluoroethoxy)benzonitrile is N#Cc1ccc(OCC(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(2,2-difluoroethoxy)benzonitrile?
The InChIKey is KZHFOMSOFRGLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO/c10-8-3-7(14-5-9(11)12)2-1-6(8)4-13/h1-3,9H,5H2.
What are the key properties of 2-bromo-4-(2,2-difluoroethoxy)benzonitrile?
2-bromo-4-(2,2-difluoroethoxy)benzonitrile has a molecular weight of 262.05 g/mol, XLogP of 2.96, 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)benzonitrile is sourced from PubChem (CID 107277090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).