1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine

C13H15ClF3NO2S — CID 829671

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15ClF3NO2S/c1-9-4-6-18(7-5-9)21(19,20)10-2-3-12(14)11(8-10)13(15,16)17/h2-3,8-9H,4-7H2,1H3
InChIKeyXRBLMGQFCVRRGT-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.78
Rot. Bonds2

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

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine (PubChem CID 829671) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine
PubChem CID829671
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15ClF3NO2S/c1-9-4-6-18(7-5-9)21(19,20)10-2-3-12(14)11(8-10)13(15,16)17/h2-3,8-9H,4-7H2,1H3
InChIKeyXRBLMGQFCVRRGT-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine (CID 829671) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine?
The InChIKey is XRBLMGQFCVRRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c1-9-4-6-18(7-5-9)21(19,20)10-2-3-12(14)11(8-10)13(15,16)17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperidine has a molecular weight of 341.78 g/mol, XLogP of 3.78, 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]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 829671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).