2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine

C13H17F3N2O2S — CID 63600609

IUPAC2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCCC1CNCCN1c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c1-2-10-9-17-7-8-18(10)11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,10,17H,2,7-9H2,1H3
InChIKeySYKUNTCAZOENRT-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.17
Rot. Bonds3

About 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine

2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 63600609) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID63600609
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCCC1CNCCN1c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c1-2-10-9-17-7-8-18(10)11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,10,17H,2,7-9H2,1H3
InChIKeySYKUNTCAZOENRT-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine (CID 63600609) is 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine is CCC1CNCCN1c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is SYKUNTCAZOENRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-2-10-9-17-7-8-18(10)11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,10,17H,2,7-9H2,1H3.
What are the key properties of 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine?
2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 322.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 63600609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).