2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile

C12H14F2N2 — CID 165448369

IUPAC2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)N(C)Cc1cc(C#N)c(F)cc1F
InChIInChI=1S/C12H14F2N2/c1-8(2)16(3)7-10-4-9(6-15)11(13)5-12(10)14/h4-5,8H,7H2,1-3H3
InChIKeyCTOBCEJUSWPFGH-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.68
Rot. Bonds3

About 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile

2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile (PubChem CID 165448369) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
PubChem CID165448369
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)N(C)Cc1cc(C#N)c(F)cc1F
InChIInChI=1S/C12H14F2N2/c1-8(2)16(3)7-10-4-9(6-15)11(13)5-12(10)14/h4-5,8H,7H2,1-3H3
InChIKeyCTOBCEJUSWPFGH-UHFFFAOYSA-N
XLogP2.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171820433
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CID 133316804
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
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3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
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2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile (CID 165448369) is 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile is CC(C)N(C)Cc1cc(C#N)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
The InChIKey is CTOBCEJUSWPFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-8(2)16(3)7-10-4-9(6-15)11(13)5-12(10)14/h4-5,8H,7H2,1-3H3.
What are the key properties of 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile has a molecular weight of 224.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 165448369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).