3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile

C17H24FN5O2 — CID 2899475

IUPAC3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
SMILESCCN(CC)c1cc(N2CCN(CCC#N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H24FN5O2/c1-3-21(4-2)15-13-16(17(23(24)25)12-14(15)18)22-10-8-20(9-11-22)7-5-6-19/h12-13H,3-5,7-11H2,1-2H3
InChIKeyTZDINPYOYJIQJF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.62
Rot. Bonds7

About 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile

3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile (PubChem CID 2899475) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
PubChem CID2899475
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
SMILESCCN(CC)c1cc(N2CCN(CCC#N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H24FN5O2/c1-3-21(4-2)15-13-16(17(23(24)25)12-14(15)18)22-10-8-20(9-11-22)7-5-6-19/h12-13H,3-5,7-11H2,1-2H3
InChIKeyTZDINPYOYJIQJF-UHFFFAOYSA-N
XLogP2.62
TPSA76.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
CID 7108304
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 38516495
1-(5-bromo-2-nitrophenyl)-4-but-3-ynylpiperazine
CID 133453624
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile (CID 2899475) is 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile is CCN(CC)c1cc(N2CCN(CCC#N)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile?
The InChIKey is TZDINPYOYJIQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-3-21(4-2)15-13-16(17(23(24)25)12-14(15)18)22-10-8-20(9-11-22)7-5-6-19/h12-13H,3-5,7-11H2,1-2H3.
What are the key properties of 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile?
3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile has a molecular weight of 349.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 2899475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).