[(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate

C14H15F5N2O2 — CID 166029000

IUPAC[(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@]1(C(F)F)CNCCN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F5N2O2/c15-11(16)13(23-12(22)14(17,18)19)9-20-6-7-21(13)8-10-4-2-1-3-5-10/h1-5,11,20H,6-9H2/t13-/m0/s1
InChIKeyFPCFRMDMCRURMY-ZDUSSCGKSA-N
MW338.28 g/mol
LogP2.16
Rot. Bonds4

About [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 166029000) has the molecular formula C14H15F5N2O2 and a molecular weight of 338.28 g/mol. Its IUPAC name is [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID166029000
Molecular FormulaC14H15F5N2O2
Molecular Weight338.28 g/mol
Exact Mass338.11
IUPAC Name[(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@]1(C(F)F)CNCCN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F5N2O2/c15-11(16)13(23-12(22)14(17,18)19)9-20-6-7-21(13)8-10-4-2-1-3-5-10/h1-5,11,20H,6-9H2/t13-/m0/s1
InChIKeyFPCFRMDMCRURMY-ZDUSSCGKSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate (CID 166029000) is [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate is O=C(O[C@]1(C(F)F)CNCCN1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is FPCFRMDMCRURMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F5N2O2/c15-11(16)13(23-12(22)14(17,18)19)9-20-6-7-21(13)8-10-4-2-1-3-5-10/h1-5,11,20H,6-9H2/t13-/m0/s1.
What are the key properties of [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate?
[(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 338.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-2-(difluoromethyl)piperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166029000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).