2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile

C13H15F2N — CID 116840573

IUPAC2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
SMILESCc1ccc(C(C)(C)C)cc1C(F)(F)C#N
InChIInChI=1S/C13H15F2N/c1-9-5-6-10(12(2,3)4)7-11(9)13(14,15)8-16/h5-7H,1-4H3
InChIKeyHFVPURGDSTWYRM-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.91
Rot. Bonds1

About 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile

2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile (PubChem CID 116840573) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
PubChem CID116840573
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
SMILESCc1ccc(C(C)(C)C)cc1C(F)(F)C#N
InChIInChI=1S/C13H15F2N/c1-9-5-6-10(12(2,3)4)7-11(9)13(14,15)8-16/h5-7H,1-4H3
InChIKeyHFVPURGDSTWYRM-UHFFFAOYSA-N
XLogP3.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

m-Trifluoromethylphenylacetonitrile
CID 75360
3,4-Dimethylbenzonitrile
CID 89884
(4-tert-Butylphenyl)acetonitrile
CID 76784
2-(o-Tolyl)acetonitrile
CID 31155
3-(Trifluoromethyl)benzonitrile
CID 67783
2',3-Bis(trifluoromethyl)(1,1'-biphenyl)-4-carbonitrile
CID 44434099
2,5-Dimethylbenzyl cyanide
CID 27753
2,3-Dimethylbenzonitrile
CID 79802
2,5-Dimethylbenzonitrile
CID 83688
2-(Trifluoromethyl)benzonitrile
CID 67972
2,4,6-Trimethylbenzonitrile N-oxide
CID 137759
Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-
CID 164355

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile (CID 116840573) is 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile is Cc1ccc(C(C)(C)C)cc1C(F)(F)C#N.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile?
The InChIKey is HFVPURGDSTWYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-9-5-6-10(12(2,3)4)7-11(9)13(14,15)8-16/h5-7H,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile?
2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile has a molecular weight of 223.27 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 116840573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).