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

C13H15FN4O2 — CID 2915650

IUPAC3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN4O2/c14-11-2-3-12(13(10-11)18(19)20)17-8-6-16(7-9-17)5-1-4-15/h2-3,10H,1,5-9H2
InChIKeyDGEVBLMBTYHRCI-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.77
Rot. Bonds4

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

3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile (PubChem CID 2915650) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
PubChem CID2915650
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN4O2/c14-11-2-3-12(13(10-11)18(19)20)17-8-6-16(7-9-17)5-1-4-15/h2-3,10H,1,5-9H2
InChIKeyDGEVBLMBTYHRCI-UHFFFAOYSA-N
XLogP1.77
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
CID 2899475
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 78805462
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
CID 69080468
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
N-cyclopropyl-1-(4-fluoro-2-nitrophenyl)piperidin-4-amine
CID 133381166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile (CID 2915650) is 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile?
The InChIKey is DGEVBLMBTYHRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-11-2-3-12(13(10-11)18(19)20)17-8-6-16(7-9-17)5-1-4-15/h2-3,10H,1,5-9H2.
What are the key properties of 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile?
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile has a molecular weight of 278.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 2915650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).