1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine

C16H23FN4O2 — CID 133315610

IUPAC1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine
SMILESCN1CCCC(N2CCN(c3cccc(F)c3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C16H23FN4O2/c1-18-7-3-4-13(12-18)19-8-10-20(11-9-19)15-6-2-5-14(17)16(15)21(22)23/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyLNMLZXQKTZWBOO-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.95
Rot. Bonds3

About 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine

1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine (PubChem CID 133315610) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine
PubChem CID133315610
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine
SMILESCN1CCCC(N2CCN(c3cccc(F)c3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C16H23FN4O2/c1-18-7-3-4-13(12-18)19-8-10-20(11-9-19)15-6-2-5-14(17)16(15)21(22)23/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyLNMLZXQKTZWBOO-UHFFFAOYSA-N
XLogP1.95
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.95
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

4-[1-(3-fluoro-2-nitrophenyl)pyrrolidin-3-yl]morpholine
CID 63171297
1-[1-(3-fluoro-2-nitrophenyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62689473
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
4-cyclohexyloxy-1-(3-fluoro-2-nitrophenyl)piperidine
CID 133278337
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
4-(3-fluoro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 62689125
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
2-amino-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56887015
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine (CID 133315610) is 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine is CN1CCCC(N2CCN(c3cccc(F)c3[N+](=O)[O-])CC2)C1.
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine?
The InChIKey is LNMLZXQKTZWBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-18-7-3-4-13(12-18)19-8-10-20(11-9-19)15-6-2-5-14(17)16(15)21(22)23/h2,5-6,13H,3-4,7-12H2,1H3.
What are the key properties of 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine?
1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine has a molecular weight of 322.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)-4-(1-methylpiperidin-3-yl)piperazine is sourced from PubChem (CID 133315610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).