1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine

C12H15F2N3O2 — CID 64983469

IUPAC1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
SMILESCC1CN(c2c([N+](=O)[O-])ccc(F)c2F)C(C)CN1
InChIInChI=1S/C12H15F2N3O2/c1-7-6-16(8(2)5-15-7)12-10(17(18)19)4-3-9(13)11(12)14/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeySVOVGHTWPMXRSH-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.06
Rot. Bonds2

About 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine

1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine (PubChem CID 64983469) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
PubChem CID64983469
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
SMILESCC1CN(c2c([N+](=O)[O-])ccc(F)c2F)C(C)CN1
InChIInChI=1S/C12H15F2N3O2/c1-7-6-16(8(2)5-15-7)12-10(17(18)19)4-3-9(13)11(12)14/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeySVOVGHTWPMXRSH-UHFFFAOYSA-N
XLogP2.06
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.06
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'}

Analyze 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine?
The IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine (CID 64983469) is 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine.
What is the SMILES notation for 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine?
The canonical SMILES for 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine is CC1CN(c2c([N+](=O)[O-])ccc(F)c2F)C(C)CN1.
What is the InChIKey of 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine?
The InChIKey is SVOVGHTWPMXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-7-6-16(8(2)5-15-7)12-10(17(18)19)4-3-9(13)11(12)14/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine?
1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine has a molecular weight of 271.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine is sourced from PubChem (CID 64983469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).