3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile

C13H17F2N3O — CID 81293333

IUPAC3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile
SMILESCOCCN(C)CCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H17F2N3O/c1-18(5-6-19-2)4-3-17-13-11(14)7-10(9-16)8-12(13)15/h7-8,17H,3-6H2,1-2H3
InChIKeyNPHIZBVAKOIHQM-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.83
Rot. Bonds7

About 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile

3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile (PubChem CID 81293333) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile
PubChem CID81293333
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile
SMILESCOCCN(C)CCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H17F2N3O/c1-18(5-6-19-2)4-3-17-13-11(14)7-10(9-16)8-12(13)15/h7-8,17H,3-6H2,1-2H3
InChIKeyNPHIZBVAKOIHQM-UHFFFAOYSA-N
XLogP1.83
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propanenitrile
CID 62843290
N'-(2-methoxyethyl)-N'-methyl-N-pyridin-4-ylethane-1,2-diamine
CID 62844188
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81293460

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile (CID 81293333) is 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile is COCCN(C)CCNc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile?
The InChIKey is NPHIZBVAKOIHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-18(5-6-19-2)4-3-17-13-11(14)7-10(9-16)8-12(13)15/h7-8,17H,3-6H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile?
3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 81293333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).