3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

C12H14BrF3N2O2S — CID 61126082

IUPAC3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c(Br)c1
InChIInChI=1S/C12H14BrF3N2O2S/c13-10-6-9(17)3-4-11(10)21(19,20)18-5-1-2-8(7-18)12(14,15)16/h3-4,6,8H,1-2,5,7,17H2
InChIKeyKPIDZPJCDABJNM-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.99
Rot. Bonds2

About 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline

3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 61126082) has the molecular formula C12H14BrF3N2O2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
PubChem CID61126082
Molecular FormulaC12H14BrF3N2O2S
Molecular Weight387.22 g/mol
Exact Mass385.99
IUPAC Name3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c(Br)c1
InChIInChI=1S/C12H14BrF3N2O2S/c13-10-6-9(17)3-4-11(10)21(19,20)18-5-1-2-8(7-18)12(14,15)16/h3-4,6,8H,1-2,5,7,17H2
InChIKeyKPIDZPJCDABJNM-UHFFFAOYSA-N
XLogP2.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline (CID 61126082) is 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is KPIDZPJCDABJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2S/c13-10-6-9(17)3-4-11(10)21(19,20)18-5-1-2-8(7-18)12(14,15)16/h3-4,6,8H,1-2,5,7,17H2.
What are the key properties of 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline?
3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 387.22 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 61126082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).