[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine

C12H17FN4O2 — CID 80506290

IUPAC[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(c2cccc(F)c2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C12H17FN4O2/c1-15-5-6-16(9(7-14)8-15)11-4-2-3-10(13)12(11)17(18)19/h2-4,9H,5-8,14H2,1H3
InChIKeyJHJCFRIAFLJSQR-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.81
Rot. Bonds3

About [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine

[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506290) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
PubChem CID80506290
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(c2cccc(F)c2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C12H17FN4O2/c1-15-5-6-16(9(7-14)8-15)11-4-2-3-10(13)12(11)17(18)19/h2-4,9H,5-8,14H2,1H3
InChIKeyJHJCFRIAFLJSQR-UHFFFAOYSA-N
XLogP0.81
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine (CID 80506290) is [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine is CN1CCN(c2cccc(F)c2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The InChIKey is JHJCFRIAFLJSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-15-5-6-16(9(7-14)8-15)11-4-2-3-10(13)12(11)17(18)19/h2-4,9H,5-8,14H2,1H3.
What are the key properties of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine has a molecular weight of 268.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).