3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile

C11H13F2N3 — CID 115506795

IUPAC3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(F)cc(F)c1N
InChIInChI=1S/C11H13F2N3/c1-2-16(5-3-4-14)10-7-8(12)6-9(13)11(10)15/h6-7H,2-3,5,15H2,1H3
InChIKeyRGLLSEXRWGUPQI-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.29
Rot. Bonds4

About 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile

3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile (PubChem CID 115506795) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
PubChem CID115506795
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(F)cc(F)c1N
InChIInChI=1S/C11H13F2N3/c1-2-16(5-3-4-14)10-7-8(12)6-9(13)11(10)15/h6-7H,2-3,5,15H2,1H3
InChIKeyRGLLSEXRWGUPQI-UHFFFAOYSA-N
XLogP2.29
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-N-ethyl-5-fluoroanilino)propanenitrile
CID 62377139
3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
CID 107259021
3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
CID 62532506
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
CID 63062738
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
CID 63356818
N-(2-cyanoethyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098629
3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile
CID 115507514
3-[(8-aminoisoquinolin-5-yl)-ethylamino]propanenitrile
CID 54988845
3-[ethyl-(3-fluoro-2-pyridinyl)amino]propanenitrile
CID 62733408
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile?
The IUPAC name of 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile (CID 115506795) is 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile.
What is the SMILES notation for 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile?
The canonical SMILES for 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile is CCN(CCC#N)c1cc(F)cc(F)c1N.
What is the InChIKey of 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile?
The InChIKey is RGLLSEXRWGUPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-2-16(5-3-4-14)10-7-8(12)6-9(13)11(10)15/h6-7H,2-3,5,15H2,1H3.
What are the key properties of 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile?
3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile has a molecular weight of 225.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile is sourced from PubChem (CID 115506795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).