4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile

C15H19F2N — CID 116840925

IUPAC4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile
SMILESCc1cc(C(C)(C)C)ccc1C(F)(F)CCC#N
InChIInChI=1S/C15H19F2N/c1-11-10-12(14(2,3)4)6-7-13(11)15(16,17)8-5-9-18/h6-7,10H,5,8H2,1-4H3
InChIKeyKEPUGYYMQQWEOP-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.69
Rot. Bonds3

About 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile

4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile (PubChem CID 116840925) has the molecular formula C15H19F2N and a molecular weight of 251.32 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile
PubChem CID116840925
Molecular FormulaC15H19F2N
Molecular Weight251.32 g/mol
Exact Mass251.15
IUPAC Name4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile
SMILESCc1cc(C(C)(C)C)ccc1C(F)(F)CCC#N
InChIInChI=1S/C15H19F2N/c1-11-10-12(14(2,3)4)6-7-13(11)15(16,17)8-5-9-18/h6-7,10H,5,8H2,1-4H3
InChIKeyKEPUGYYMQQWEOP-UHFFFAOYSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.69
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',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
Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-
CID 81881
2,2,4-Trimethyl-4-phenyl-butane-nitrile
CID 156605
Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-
CID 164355

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile?
The IUPAC name of 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile (CID 116840925) is 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile is Cc1cc(C(C)(C)C)ccc1C(F)(F)CCC#N.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile?
The InChIKey is KEPUGYYMQQWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N/c1-11-10-12(14(2,3)4)6-7-13(11)15(16,17)8-5-9-18/h6-7,10H,5,8H2,1-4H3.
What are the key properties of 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile?
4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile has a molecular weight of 251.32 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile is sourced from PubChem (CID 116840925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).