(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine

C12H16FN3O2 — CID 107350328

IUPAC(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FN3O2/c1-9-7-14-5-6-15(9)8-10-3-2-4-11(12(10)13)16(17)18/h2-4,9,14H,5-8H2,1H3/t9-/m0/s1
InChIKeyJCQDVSUAZLBOME-VIFPVBQESA-N
MW253.28 g/mol
LogP1.53
Rot. Bonds3

About (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine

(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine (PubChem CID 107350328) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
PubChem CID107350328
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H16FN3O2/c1-9-7-14-5-6-15(9)8-10-3-2-4-11(12(10)13)16(17)18/h2-4,9,14H,5-8H2,1H3/t9-/m0/s1
InChIKeyJCQDVSUAZLBOME-VIFPVBQESA-N
XLogP1.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.53
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

1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
1-[(2,3-difluorophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916613
(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
CID 95212246
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
1-[(2-fluoro-3-nitrophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 107350255
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
(2S)-1-[(2,4-difluorophenyl)methyl]-2-methylpiperazine
CID 82713388
2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 82713934

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine (CID 107350328) is (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine is C[C@H]1CNCCN1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine?
The InChIKey is JCQDVSUAZLBOME-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-9-7-14-5-6-15(9)8-10-3-2-4-11(12(10)13)16(17)18/h2-4,9,14H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine?
(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine has a molecular weight of 253.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 107350328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).