1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine

C11H13F2N3O2 — CID 10264415

IUPAC1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine
SMILESCN1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C11H13F2N3O2/c1-14-4-6-15(7-5-14)11-9(16(17)18)3-2-8(12)10(11)13/h2-3H,4-7H2,1H3
InChIKeyUUHQYTUTRMFVBQ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.62
Rot. Bonds2

About 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine

1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine (PubChem CID 10264415) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine
PubChem CID10264415
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine
SMILESCN1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C11H13F2N3O2/c1-14-4-6-15(7-5-14)11-9(16(17)18)3-2-8(12)10(11)13/h2-3H,4-7H2,1H3
InChIKeyUUHQYTUTRMFVBQ-UHFFFAOYSA-N
XLogP1.62
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine?
The IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine (CID 10264415) is 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine?
The canonical SMILES for 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine is CN1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1.
What is the InChIKey of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine?
The InChIKey is UUHQYTUTRMFVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c1-14-4-6-15(7-5-14)11-9(16(17)18)3-2-8(12)10(11)13/h2-3H,4-7H2,1H3.
What are the key properties of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine?
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine has a molecular weight of 257.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperazine is sourced from PubChem (CID 10264415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).