2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile

C13H16F2N2 — CID 115129698

IUPAC2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile
SMILESCN(CCc1cc(F)ccc1F)C(C)(C)C#N
InChIInChI=1S/C13H16F2N2/c1-13(2,9-16)17(3)7-6-10-8-11(14)4-5-12(10)15/h4-5,8H,6-7H2,1-3H3
InChIKeyWVCZSPLZDAQCFV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.74
Rot. Bonds4

About 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile

2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile (PubChem CID 115129698) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile
PubChem CID115129698
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile
SMILESCN(CCc1cc(F)ccc1F)C(C)(C)C#N
InChIInChI=1S/C13H16F2N2/c1-13(2,9-16)17(3)7-6-10-8-11(14)4-5-12(10)15/h4-5,8H,6-7H2,1-3H3
InChIKeyWVCZSPLZDAQCFV-UHFFFAOYSA-N
XLogP2.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129680
N'-[2-(2,5-difluorophenyl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 115200256
2-[2-(2,5-difluorophenyl)ethyl-methylamino]ethanol
CID 115216384
2-cyano-N-[2-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 115173346
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129677
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695
2-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]propanenitrile
CID 82282650
2-N-[2-(5-bromo-2-fluorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133025
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465
2-[2-(2,5-difluorophenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137787
2-methyl-2-[methyl(2-naphthalen-2-ylethyl)amino]propanenitrile
CID 115129759
2-chloro-N-[2-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 115162189

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile (CID 115129698) is 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile is CN(CCc1cc(F)ccc1F)C(C)(C)C#N.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile?
The InChIKey is WVCZSPLZDAQCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-13(2,9-16)17(3)7-6-10-8-11(14)4-5-12(10)15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile?
2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile has a molecular weight of 238.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)ethyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).