3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile

C12H14F2N2 — CID 55148841

IUPAC3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc(F)ccc1F
InChIInChI=1S/C12H14F2N2/c1-9(6-15)7-16(2)8-10-5-11(13)3-4-12(10)14/h3-5,9H,7-8H2,1-2H3
InChIKeyFGAPXQIJBMCDEX-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.56
Rot. Bonds4

About 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile

3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 55148841) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID55148841
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1cc(F)ccc1F
InChIInChI=1S/C12H14F2N2/c1-9(6-15)7-16(2)8-10-5-11(13)3-4-12(10)14/h3-5,9H,7-8H2,1-2H3
InChIKeyFGAPXQIJBMCDEX-UHFFFAOYSA-N
XLogP2.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 104792113
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
4-amino-1-[(2,5-difluorophenyl)methyl-methylamino]butan-2-ol
CID 117039211
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54988129
4-fluoro-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 43443766
1-[(2,5-difluorophenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107872
1-[(2-chloro-5-fluorophenyl)methyl-methylamino]propan-2-ol
CID 102609429
1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245356
1-N-[(2,5-difluorophenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203931

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile (CID 55148841) is 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is FGAPXQIJBMCDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-9(6-15)7-16(2)8-10-5-11(13)3-4-12(10)14/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile?
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 224.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55148841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).