2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile

C10H9F2N — CID 91654272

IUPAC2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile
SMILESCc1cccc(C)c1C(F)(F)C#N
InChIInChI=1S/C10H9F2N/c1-7-4-3-5-8(2)9(7)10(11,12)6-13/h3-5H,1-2H3
InChIKeyNPHODTKDISPJFR-UHFFFAOYSA-N
MW181.18 g/mol
LogP2.92
Rot. Bonds1

About 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile

2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile (PubChem CID 91654272) has the molecular formula C10H9F2N and a molecular weight of 181.18 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile
PubChem CID91654272
Molecular FormulaC10H9F2N
Molecular Weight181.18 g/mol
Exact Mass181.07
IUPAC Name2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile
SMILESCc1cccc(C)c1C(F)(F)C#N
InChIInChI=1S/C10H9F2N/c1-7-4-3-5-8(2)9(7)10(11,12)6-13/h3-5H,1-2H3
InChIKeyNPHODTKDISPJFR-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile (CID 91654272) is 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile is Cc1cccc(C)c1C(F)(F)C#N.
What is the InChIKey of 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile?
The InChIKey is NPHODTKDISPJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c1-7-4-3-5-8(2)9(7)10(11,12)6-13/h3-5H,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile?
2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile has a molecular weight of 181.18 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 91654272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).