1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

C12H12BrF4NO2S — CID 61060723

IUPAC1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1ccc(F)cc1Br)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H12BrF4NO2S/c13-10-6-9(14)3-4-11(10)21(19,20)18-5-1-2-8(7-18)12(15,16)17/h3-4,6,8H,1-2,5,7H2
InChIKeyKUYIDBGZMRWKCG-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.55
Rot. Bonds2

About 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine

1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 61060723) has the molecular formula C12H12BrF4NO2S and a molecular weight of 390.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID61060723
Molecular FormulaC12H12BrF4NO2S
Molecular Weight390.20 g/mol
Exact Mass388.97
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESO=S(=O)(c1ccc(F)cc1Br)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H12BrF4NO2S/c13-10-6-9(14)3-4-11(10)21(19,20)18-5-1-2-8(7-18)12(15,16)17/h3-4,6,8H,1-2,5,7H2
InChIKeyKUYIDBGZMRWKCG-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 116528215
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 70913404
1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
(3S)-1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993532
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113254437
2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855696
1-(2,4-difluorophenyl)sulfonyl-3-fluoropiperidine
CID 142458057
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 61060723) is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is O=S(=O)(c1ccc(F)cc1Br)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is KUYIDBGZMRWKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF4NO2S/c13-10-6-9(14)3-4-11(10)21(19,20)18-5-1-2-8(7-18)12(15,16)17/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine?
1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 390.20 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 61060723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).