(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine

C16H21F3N2O2S — CID 70000045

IUPAC(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESC=CCN1[C@H](C)CN(c2cccc(S(=O)(=O)C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C16H21F3N2O2S/c1-4-8-21-12(2)10-20(11-13(21)3)14-6-5-7-15(9-14)24(22,23)16(17,18)19/h4-7,9,12-13H,1,8,10-11H2,2-3H3/t12-,13+
InChIKeyNBSKLLFTDPPUKR-BETUJISGSA-N
MW362.42 g/mol
LogP3.07
Rot. Bonds4

About (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine

(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 70000045) has the molecular formula C16H21F3N2O2S and a molecular weight of 362.42 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID70000045
Molecular FormulaC16H21F3N2O2S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Name(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESC=CCN1[C@H](C)CN(c2cccc(S(=O)(=O)C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C16H21F3N2O2S/c1-4-8-21-12(2)10-20(11-13(21)3)14-6-5-7-15(9-14)24(22,23)16(17,18)19/h4-7,9,12-13H,1,8,10-11H2,2-3H3/t12-,13+
InChIKeyNBSKLLFTDPPUKR-BETUJISGSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]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 (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine (CID 70000045) is (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine is C=CCN1[C@H](C)CN(c2cccc(S(=O)(=O)C(F)(F)F)c2)C[C@@H]1C.
What is the InChIKey of (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is NBSKLLFTDPPUKR-BETUJISGSA-N. The full InChI is InChI=1S/C16H21F3N2O2S/c1-4-8-21-12(2)10-20(11-13(21)3)14-6-5-7-15(9-14)24(22,23)16(17,18)19/h4-7,9,12-13H,1,8,10-11H2,2-3H3/t12-,13+.
What are the key properties of (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
(2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 362.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-1-prop-2-enyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 70000045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).