1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine

C16H23FN4O2 — CID 12005086

IUPAC1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
SMILESCCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23FN4O2/c1-2-18-7-9-20(10-8-18)15-12-14(19-5-3-4-6-19)13(17)11-16(15)21(22)23/h11-12H,2-10H2,1H3
InChIKeyMGULRDBJAAAYHC-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.48
Rot. Bonds4

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

1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine (PubChem CID 12005086) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
PubChem CID12005086
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
SMILESCCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23FN4O2/c1-2-18-7-9-20(10-8-18)15-12-14(19-5-3-4-6-19)13(17)11-16(15)21(22)23/h11-12H,2-10H2,1H3
InChIKeyMGULRDBJAAAYHC-UHFFFAOYSA-N
XLogP2.48
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.48
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-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 5294976
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2963002
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
The IUPAC name of 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine (CID 12005086) is 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine is CCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
The InChIKey is MGULRDBJAAAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-2-18-7-9-20(10-8-18)15-12-14(19-5-3-4-6-19)13(17)11-16(15)21(22)23/h11-12H,2-10H2,1H3.
What are the key properties of 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine has a molecular weight of 322.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine is sourced from PubChem (CID 12005086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).