3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine

C15H21F3N2O2S — CID 70096303

IUPAC3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCC(C)CC1CN(c2cccc(S(=O)(=O)C(F)(F)F)c2)CCN1
InChIInChI=1S/C15H21F3N2O2S/c1-11(2)8-12-10-20(7-6-19-12)13-4-3-5-14(9-13)23(21,22)15(16,17)18/h3-5,9,11-12,19H,6-8,10H2,1-2H3
InChIKeyKVHCDTMNUXCMGY-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.80
Rot. Bonds4

About 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine

3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine (PubChem CID 70096303) has the molecular formula C15H21F3N2O2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine
PubChem CID70096303
Molecular FormulaC15H21F3N2O2S
Molecular Weight350.41 g/mol
Exact Mass350.13
IUPAC Name3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine
SMILESCC(C)CC1CN(c2cccc(S(=O)(=O)C(F)(F)F)c2)CCN1
InChIInChI=1S/C15H21F3N2O2S/c1-11(2)8-12-10-20(7-6-19-12)13-4-3-5-14(9-13)23(21,22)15(16,17)18/h3-5,9,11-12,19H,6-8,10H2,1-2H3
InChIKeyKVHCDTMNUXCMGY-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine (CID 70096303) is 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine is CC(C)CC1CN(c2cccc(S(=O)(=O)C(F)(F)F)c2)CCN1.
What is the InChIKey of 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is KVHCDTMNUXCMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2S/c1-11(2)8-12-10-20(7-6-19-12)13-4-3-5-14(9-13)23(21,22)15(16,17)18/h3-5,9,11-12,19H,6-8,10H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine?
3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 350.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-[3-(trifluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 70096303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).