1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine

C13H18FN3O2 — CID 107350272

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FN3O2/c1-9-6-15-7-10(2)16(9)8-11-4-3-5-12(13(11)14)17(18)19/h3-5,9-10,15H,6-8H2,1-2H3
InChIKeyDFONPNBUNZCNME-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.92
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine

1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine (PubChem CID 107350272) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
PubChem CID107350272
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H18FN3O2/c1-9-6-15-7-10(2)16(9)8-11-4-3-5-12(13(11)14)17(18)19/h3-5,9-10,15H,6-8H2,1-2H3
InChIKeyDFONPNBUNZCNME-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
8-[(2-fluoro-3-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 107350249
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 107348386
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418
CID 159928766
CID 159928766
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine (CID 107350272) is 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine is CC1CNCC(C)N1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine?
The InChIKey is DFONPNBUNZCNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9-6-15-7-10(2)16(9)8-11-4-3-5-12(13(11)14)17(18)19/h3-5,9-10,15H,6-8H2,1-2H3.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine?
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine has a molecular weight of 267.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine is sourced from PubChem (CID 107350272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).