1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C12H13F3N2O4S — CID 2930302

IUPAC1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)9-4-3-7-16(8-9)22(20,21)11-6-2-1-5-10(11)17(18)19/h1-2,5-6,9H,3-4,7-8H2
InChIKeyJFLLFVAEUVXDLN-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.56
Rot. Bonds3

About 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine

1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 2930302) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID2930302
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)9-4-3-7-16(8-9)22(20,21)11-6-2-1-5-10(11)17(18)19/h1-2,5-6,9H,3-4,7-8H2
InChIKeyJFLLFVAEUVXDLN-UHFFFAOYSA-N
XLogP2.56
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.56
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-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 2930302) is 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is JFLLFVAEUVXDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)9-4-3-7-16(8-9)22(20,21)11-6-2-1-5-10(11)17(18)19/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 338.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 2930302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).