1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine

C16H20F6N2O3S — CID 78821056

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine
SMILESCCOCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F6N2O3S/c1-2-27-8-7-23-3-5-24(6-4-23)28(25,26)14-10-12(15(17,18)19)9-13(11-14)16(20,21)22/h9-11H,2-8H2,1H3
InChIKeyWBVVFUHXSUQEBC-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.07
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine (PubChem CID 78821056) has the molecular formula C16H20F6N2O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine
PubChem CID78821056
Molecular FormulaC16H20F6N2O3S
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine
SMILESCCOCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F6N2O3S/c1-2-27-8-7-23-3-5-24(6-4-23)28(25,26)14-10-12(15(17,18)19)9-13(11-14)16(20,21)22/h9-11H,2-8H2,1H3
InChIKeyWBVVFUHXSUQEBC-UHFFFAOYSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine (CID 78821056) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine is CCOCCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine?
The InChIKey is WBVVFUHXSUQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N2O3S/c1-2-27-8-7-23-3-5-24(6-4-23)28(25,26)14-10-12(15(17,18)19)9-13(11-14)16(20,21)22/h9-11H,2-8H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine has a molecular weight of 434.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyethyl)piperazine is sourced from PubChem (CID 78821056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).