1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine

C12H13ClF3NO2S — CID 697899

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C12H13ClF3NO2S/c13-11-5-4-9(8-10(11)12(14,15)16)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyLEFIJNYEOIDWSU-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.53
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 697899) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID697899
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C12H13ClF3NO2S/c13-11-5-4-9(8-10(11)12(14,15)16)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2
InChIKeyLEFIJNYEOIDWSU-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzyl-1-[(4-chlorophenyl)sulfonyl]piperidine
CID 710407
1-[(2-Chlorobenzyl)sulfonyl]piperidine
CID 714986
1-[(4-Chlorophenyl)sulfonyl]-3-methylpiperidine
CID 2842964
1-[(4-Chlorophenyl)sulfonyl]-3-(trifluoromethyl)piperidine
CID 2927924
1-(4-Chlorophenylsulfonyl)-4-methylpiperidine
CID 310129
1-[1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 146666937
1-(4-Chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2842536
Piperidine, 1-[(4-chlorophenyl)sulfonyl]-
CID 965266
1-(4-Chloro-3-(trifluoromethyl)benzenesulfonyl)piperazine
CID 2443160
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylazepane
CID 649018
4-((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)-2,6-dimethylmorpholine
CID 2940253
1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 697852

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 697899) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is LEFIJNYEOIDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c13-11-5-4-9(8-10(11)12(14,15)16)20(18,19)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 327.76 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 697899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).