1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine

C15H21FN4O2 — CID 2929478

IUPAC1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
SMILESCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21FN4O2/c1-17-6-8-19(9-7-17)14-11-13(18-4-2-3-5-18)12(16)10-15(14)20(21)22/h10-11H,2-9H2,1H3
InChIKeyFETWKANGXJUEDP-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.09
Rot. Bonds3

About 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine

1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine (PubChem CID 2929478) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
PubChem CID2929478
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
SMILESCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21FN4O2/c1-17-6-8-19(9-7-17)14-11-13(18-4-2-3-5-18)12(16)10-15(14)20(21)22/h10-11H,2-9H2,1H3
InChIKeyFETWKANGXJUEDP-UHFFFAOYSA-N
XLogP2.09
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.09
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-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
CID 44629877
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine?
The IUPAC name of 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine (CID 2929478) is 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine?
The canonical SMILES for 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine is CN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine?
The InChIKey is FETWKANGXJUEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-17-6-8-19(9-7-17)14-11-13(18-4-2-3-5-18)12(16)10-15(14)20(21)22/h10-11H,2-9H2,1H3.
What are the key properties of 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine?
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine has a molecular weight of 308.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine is sourced from PubChem (CID 2929478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).