1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine

C19H21F3N2O2S — CID 42599957

IUPAC1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
SMILESO=S(=O)(CC(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H21F3N2O2S/c20-19(21,22)15-27(25,26)24-13-11-23(12-14-24)18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyBAWOIGDRHUURNF-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.29
Rot. Bonds5

About 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine

1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine (PubChem CID 42599957) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
PubChem CID42599957
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
SMILESO=S(=O)(CC(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H21F3N2O2S/c20-19(21,22)15-27(25,26)24-13-11-23(12-14-24)18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyBAWOIGDRHUURNF-UHFFFAOYSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The IUPAC name of 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine (CID 42599957) is 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine.
What is the SMILES notation for 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The canonical SMILES for 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine is O=S(=O)(CC(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
The InChIKey is BAWOIGDRHUURNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c20-19(21,22)15-27(25,26)24-13-11-23(12-14-24)18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine?
1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine has a molecular weight of 398.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine is sourced from PubChem (CID 42599957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).