3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile

C14H16F2N2O — CID 62036685

IUPAC3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N2O/c1-3-18(8-4-7-17)10(2)14(19)11-5-6-12(15)13(16)9-11/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyJQXUREOYTOPXFA-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.77
Rot. Bonds6

About 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile

3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile (PubChem CID 62036685) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
PubChem CID62036685
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N2O/c1-3-18(8-4-7-17)10(2)14(19)11-5-6-12(15)13(16)9-11/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyJQXUREOYTOPXFA-UHFFFAOYSA-N
XLogP2.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-[ethyl(propyl)amino]propan-1-one
CID 43795368
2-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]-N,N-dimethylacetamide
CID 62035540
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
2-[butyl-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]acetamide
CID 62053086
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285381
1-(3,4-difluorophenyl)-2-[methyl(2-methylbutyl)amino]propan-1-one
CID 43796194
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050758
3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285129
1-(3,4-difluorophenyl)-2-[methyl(2-methylpropyl)amino]propan-1-one
CID 43795734
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
3-[2-methoxyethyl-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]propanenitrile
CID 63285300
1-(4-chlorophenyl)-2-[ethyl(2-methylbutyl)amino]propan-1-one
CID 79476971

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile (CID 62036685) is 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile is CCN(CCC#N)C(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile?
The InChIKey is JQXUREOYTOPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-3-18(8-4-7-17)10(2)14(19)11-5-6-12(15)13(16)9-11/h5-6,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile?
3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile has a molecular weight of 266.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile is sourced from PubChem (CID 62036685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).