1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine

C12H14F3N3O4S — CID 2894785

IUPAC1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCN1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14F3N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3
InChIKeyQHHJIMAXDWGZRE-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.64
Rot. Bonds3

About 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine

1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 2894785) has the molecular formula C12H14F3N3O4S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID2894785
Molecular FormulaC12H14F3N3O4S
Molecular Weight353.32 g/mol
Exact Mass353.07
IUPAC Name1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCN1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14F3N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3
InChIKeyQHHJIMAXDWGZRE-UHFFFAOYSA-N
XLogP1.64
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine (CID 2894785) is 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine is CN1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is QHHJIMAXDWGZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine?
1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 353.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 2894785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).