3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile

C13H14F2N2O — CID 62035136

IUPAC3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2O/c1-2-17(7-3-6-16)9-13(18)11-5-4-10(14)8-12(11)15/h4-5,8H,2-3,7,9H2,1H3
InChIKeyWNGDTXOSXDIDBO-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.38
Rot. Bonds6

About 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile

3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile (PubChem CID 62035136) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile
PubChem CID62035136
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2O/c1-2-17(7-3-6-16)9-13(18)11-5-4-10(14)8-12(11)15/h4-5,8H,2-3,7,9H2,1H3
InChIKeyWNGDTXOSXDIDBO-UHFFFAOYSA-N
XLogP2.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-(2-fluorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035714
1-(2,4-difluorophenyl)-2-[2-ethoxyethyl(ethyl)amino]ethanone
CID 63696697
2-[cyclopropylmethyl(propyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 60679763
2-[butyl(2-hydroxyethyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 62050932
3-[ethyl-[2-(1H-indol-3-yl)-2-oxoethyl]amino]propanenitrile
CID 62035138
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
2-[3-(diethylamino)propyl-ethylamino]-1-(2-fluorophenyl)ethanone
CID 102995129
1-(2,4-difluorophenyl)-2-(N-ethyl-2-methylanilino)ethanone
CID 43228309
2-[ethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 62052022
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile (CID 62035136) is 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile is CCN(CCC#N)CC(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile?
The InChIKey is WNGDTXOSXDIDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-2-17(7-3-6-16)9-13(18)11-5-4-10(14)8-12(11)15/h4-5,8H,2-3,7,9H2,1H3.
What are the key properties of 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile?
3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile has a molecular weight of 252.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenyl)-2-oxoethyl]-ethylamino]propanenitrile is sourced from PubChem (CID 62035136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).