1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C12H13BrF3NO2S — CID 60639328

IUPAC1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H13BrF3NO2S/c13-10-4-1-5-11(7-10)20(18,19)17-6-2-3-9(8-17)12(14,15)16/h1,4-5,7,9H,2-3,6,8H2
InChIKeyBXTDJAGMJPCXJA-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.41
Rot. Bonds2

About 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine

1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 60639328) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID60639328
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H13BrF3NO2S/c13-10-4-1-5-11(7-10)20(18,19)17-6-2-3-9(8-17)12(14,15)16/h1,4-5,7,9H,2-3,6,8H2
InChIKeyBXTDJAGMJPCXJA-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 60639328) is 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine is O=S(=O)(c1cccc(Br)c1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is BXTDJAGMJPCXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-10-4-1-5-11(7-10)20(18,19)17-6-2-3-9(8-17)12(14,15)16/h1,4-5,7,9H,2-3,6,8H2.
What are the key properties of 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 372.21 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 60639328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).