(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C16H21F3N2O2 — CID 10687855

IUPAC(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1Cc1ccccc1
InChIInChI=1S/C16H21F3N2O2/c1-12-10-21(14(22)15(2,23)16(17,18)19)9-8-20(12)11-13-6-4-3-5-7-13/h3-7,12,23H,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyKFFMAMYSLJCGIW-IUODEOHRSA-N
MW330.35 g/mol
LogP2.03
Rot. Bonds3

About (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 10687855) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID10687855
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1Cc1ccccc1
InChIInChI=1S/C16H21F3N2O2/c1-12-10-21(14(22)15(2,23)16(17,18)19)9-8-20(12)11-13-6-4-3-5-7-13/h3-7,12,23H,8-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyKFFMAMYSLJCGIW-IUODEOHRSA-N
XLogP2.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 10687855) is (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1Cc1ccccc1.
What is the InChIKey of (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is KFFMAMYSLJCGIW-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-12-10-21(14(22)15(2,23)16(17,18)19)9-8-20(12)11-13-6-4-3-5-7-13/h3-7,12,23H,8-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 10687855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).