3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile

C13H15FN2O — CID 62051693

IUPAC3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC(=O)c1cccc(F)c1
InChIInChI=1S/C13H15FN2O/c1-10(7-15)8-16(2)9-13(17)11-4-3-5-12(14)6-11/h3-6,10H,8-9H2,1-2H3
InChIKeyMYZISRXDZHHOGR-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.10
Rot. Bonds5

About 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile

3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile (PubChem CID 62051693) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
PubChem CID62051693
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC(=O)c1cccc(F)c1
InChIInChI=1S/C13H15FN2O/c1-10(7-15)8-16(2)9-13(17)11-4-3-5-12(14)6-11/h3-6,10H,8-9H2,1-2H3
InChIKeyMYZISRXDZHHOGR-UHFFFAOYSA-N
XLogP2.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile
CID 62051504
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
1-(3-fluorophenyl)-2-[methyl(pentyl)amino]ethanone
CID 43796075
2-[ethyl(2-methylpropyl)amino]-1-(3-fluorophenyl)ethanone
CID 43795891
1-(3-fluorophenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanone
CID 63207392
N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 42961147
1-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 43227335
1-(3-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052236
2-[cyclopropyl(3-methylbutyl)amino]-1-(3-fluorophenyl)ethanone
CID 78974150
2-methyl-3-[methyl(2-oxopropyl)amino]propanenitrile
CID 62051687
(3R)-1-(3-fluorophenyl)-3-iodobutan-1-one
CID 143250883

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile (CID 62051693) is 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)CC(=O)c1cccc(F)c1.
What is the InChIKey of 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
The InChIKey is MYZISRXDZHHOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-10(7-15)8-16(2)9-13(17)11-4-3-5-12(14)6-11/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile?
3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile has a molecular weight of 234.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62051693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).