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

Benzeneacetonitrile, 4-bromo-
CID 27914
4-Bromo-o-xylene
CID 68504
(3-Bromophenyl)acetonitrile
CID 36023
4-Bromo-2-methylbenzonitrile
CID 144267
3-(4-Bromophenyl)propanenitrile
CID 2735611
2-(4-Bromophenyl)propanenitrile
CID 10750927
2-(4-Bromo-3-fluorophenyl)acetonitrile
CID 11600953
1-Bromo-2-methyl-3-(trifluoromethyl)benzene
CID 2775634
4-Methyl-3-(trifluoromethyl)bromobenzene
CID 2775635
2-Bromo-5-(trifluoromethyl)phenylacetonitrile
CID 2783247
2-(4-Bromo-2-fluorophenyl)acetonitrile
CID 7172308
4-Bromo-2,6-dimethylbenzonitrile
CID 10910795

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).