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

C13H16F3N3O4S — CID 550703

IUPAC2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIInChI=1S/C13H16F3N3O4S/c1-9-8-17(5-6-18(9)24(2,22)23)11-4-3-10(13(14,15)16)7-12(11)19(20)21/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRIQBFDIAGASXHZ-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.08
Rot. Bonds3

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

2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 550703) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID550703
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC Name2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIInChI=1S/C13H16F3N3O4S/c1-9-8-17(5-6-18(9)24(2,22)23)11-4-3-10(13(14,15)16)7-12(11)19(20)21/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRIQBFDIAGASXHZ-UHFFFAOYSA-N
XLogP2.08
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 550703) is 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is RIQBFDIAGASXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4S/c1-9-8-17(5-6-18(9)24(2,22)23)11-4-3-10(13(14,15)16)7-12(11)19(20)21/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 367.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 550703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).