1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine

C13H16ClF3N2O2S — CID 113080128

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16ClF3N2O2S/c1-2-22(20,21)19-7-5-18(6-8-19)12-4-3-10(14)9-11(12)13(15,16)17/h3-4,9H,2,5-8H2,1H3
InChIKeyBKTUIFHHUBDVQR-UHFFFAOYSA-N
MW356.80 g/mol
LogP2.83
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine

1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine (PubChem CID 113080128) has the molecular formula C13H16ClF3N2O2S and a molecular weight of 356.80 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine
PubChem CID113080128
Molecular FormulaC13H16ClF3N2O2S
Molecular Weight356.80 g/mol
Exact Mass356.06
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16ClF3N2O2S/c1-2-22(20,21)19-7-5-18(6-8-19)12-4-3-10(14)9-11(12)13(15,16)17/h3-4,9H,2,5-8H2,1H3
InChIKeyBKTUIFHHUBDVQR-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine (CID 113080128) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine?
The InChIKey is BKTUIFHHUBDVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2S/c1-2-22(20,21)19-7-5-18(6-8-19)12-4-3-10(14)9-11(12)13(15,16)17/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine has a molecular weight of 356.80 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 113080128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).