2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile

C12H12F4N2 — CID 113256156

IUPAC2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
SMILESCN(CCC(F)(F)F)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H12F4N2/c1-18(5-4-12(14,15)16)8-9-2-3-11(13)10(6-9)7-17/h2-3,6H,4-5,8H2,1H3
InChIKeyUEZJZEYNEMYBRT-UHFFFAOYSA-N
MW260.23 g/mol
LogP3.08
Rot. Bonds4

About 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile

2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile (PubChem CID 113256156) has the molecular formula C12H12F4N2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
PubChem CID113256156
Molecular FormulaC12H12F4N2
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
SMILESCN(CCC(F)(F)F)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H12F4N2/c1-18(5-4-12(14,15)16)8-9-2-3-11(13)10(6-9)7-17/h2-3,6H,4-5,8H2,1H3
InChIKeyUEZJZEYNEMYBRT-UHFFFAOYSA-N
XLogP3.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
CID 103758430
2-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzonitrile
CID 103758567
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
2-fluoro-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzonitrile
CID 103758436
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile (CID 113256156) is 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile is CN(CCC(F)(F)F)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile?
The InChIKey is UEZJZEYNEMYBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2/c1-18(5-4-12(14,15)16)8-9-2-3-11(13)10(6-9)7-17/h2-3,6H,4-5,8H2,1H3.
What are the key properties of 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile?
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile has a molecular weight of 260.23 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 113256156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).