2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile

C9H6BrF2N — CID 116840654

IUPAC2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile
SMILESCc1ccc(Br)cc1C(F)(F)C#N
InChIInChI=1S/C9H6BrF2N/c1-6-2-3-7(10)4-8(6)9(11,12)5-13/h2-4H,1H3
InChIKeyDWKSFRNRHRGBQY-UHFFFAOYSA-N
MW246.05 g/mol
LogP3.37
Rot. Bonds1

About 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile

2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile (PubChem CID 116840654) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile
PubChem CID116840654
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile
SMILESCc1ccc(Br)cc1C(F)(F)C#N
InChIInChI=1S/C9H6BrF2N/c1-6-2-3-7(10)4-8(6)9(11,12)5-13/h2-4H,1H3
InChIKeyDWKSFRNRHRGBQY-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840573
1-(5-bromo-2-methylphenyl)-1,1-difluoropropan-2-amine
CID 116839328
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-cyano-2-methylpropanamide
CID 115175276
3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 116927701
4-bromo-1-(5-bromo-2-methylphenoxy)-2-(trifluoromethyl)benzene
CID 107284389
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 122131471
1-(5-bromo-2-methylphenyl)cyclopropane-1-carbonitrile
CID 83716267
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile
CID 91654272
2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
CID 87784143

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile (CID 116840654) is 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile is Cc1ccc(Br)cc1C(F)(F)C#N.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile?
The InChIKey is DWKSFRNRHRGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c1-6-2-3-7(10)4-8(6)9(11,12)5-13/h2-4H,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile?
2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile has a molecular weight of 246.05 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 116840654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).