(2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one

C9H16F3N3O — CID 91067421

IUPAC(2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one
SMILESCN(C)[C@](F)(C(=O)C1CNCCN1)C(F)F
InChIInChI=1S/C9H16F3N3O/c1-15(2)9(12,8(10)11)7(16)6-5-13-3-4-14-6/h6,8,13-14H,3-5H2,1-2H3/t6?,9-/m1/s1
InChIKeyCBEPNBPPTIBLBY-IOJJLOCKSA-N
MW239.24 g/mol
LogP-0.39
Rot. Bonds4

About (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one

(2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one (PubChem CID 91067421) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one
PubChem CID91067421
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name(2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one
SMILESCN(C)[C@](F)(C(=O)C1CNCCN1)C(F)F
InChIInChI=1S/C9H16F3N3O/c1-15(2)9(12,8(10)11)7(16)6-5-13-3-4-14-6/h6,8,13-14H,3-5H2,1-2H3/t6?,9-/m1/s1
InChIKeyCBEPNBPPTIBLBY-IOJJLOCKSA-N
XLogP-0.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one?
The IUPAC name of (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one (CID 91067421) is (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one?
The canonical SMILES for (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one is CN(C)[C@](F)(C(=O)C1CNCCN1)C(F)F.
What is the InChIKey of (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one?
The InChIKey is CBEPNBPPTIBLBY-IOJJLOCKSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-15(2)9(12,8(10)11)7(16)6-5-13-3-4-14-6/h6,8,13-14H,3-5H2,1-2H3/t6?,9-/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one?
(2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one has a molecular weight of 239.24 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2,3,3-trifluoro-1-piperazin-2-ylpropan-1-one is sourced from PubChem (CID 91067421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).