3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile

C15H19FN2O — CID 62035070

IUPAC3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O/c1-12(2)18(9-3-8-17)11-15(19)10-13-4-6-14(16)7-5-13/h4-7,12H,3,9-11H2,1-2H3
InChIKeyFXCWWXUCHMQCOM-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.56
Rot. Bonds7

About 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile

3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile (PubChem CID 62035070) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
PubChem CID62035070
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O/c1-12(2)18(9-3-8-17)11-15(19)10-13-4-6-14(16)7-5-13/h4-7,12H,3,9-11H2,1-2H3
InChIKeyFXCWWXUCHMQCOM-UHFFFAOYSA-N
XLogP2.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[butan-2-yl(ethyl)amino]-3-(4-fluorophenyl)propan-2-one
CID 43795966
2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
CID 62051345
1-[2-hydroxyethyl(propan-2-yl)amino]-3-phenylpropan-2-one
CID 62030901
1-phenyl-3-[propan-2-yl(propyl)amino]propan-2-one
CID 43795409
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
CID 62051467
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211
2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 82102637
1-(4-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]propan-2-one
CID 62052606
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile (CID 62035070) is 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile?
The InChIKey is FXCWWXUCHMQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-12(2)18(9-3-8-17)11-15(19)10-13-4-6-14(16)7-5-13/h4-7,12H,3,9-11H2,1-2H3.
What are the key properties of 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile?
3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile has a molecular weight of 262.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 62035070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).