1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C11H17F3N2O3 — CID 146236376

IUPAC1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1C[C@H](C)NC[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O.C2HF3O2/c1-4-9(12)11-6-7(2)10-5-8(11)3;3-2(4,5)1(6)7/h4,7-8,10H,1,5-6H2,2-3H3;(H,6,7)/t7-,8+;/m0./s1
InChIKeyHBRAMXSDBTWSTA-KZYPOYLOSA-N
MW282.26 g/mol
LogP1.01
Rot. Bonds1

About 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146236376) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID146236376
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1C[C@H](C)NC[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O.C2HF3O2/c1-4-9(12)11-6-7(2)10-5-8(11)3;3-2(4,5)1(6)7/h4,7-8,10H,1,5-6H2,2-3H3;(H,6,7)/t7-,8+;/m0./s1
InChIKeyHBRAMXSDBTWSTA-KZYPOYLOSA-N
XLogP1.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 146236376) is 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1C[C@H](C)NC[C@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is HBRAMXSDBTWSTA-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H16N2O.C2HF3O2/c1-4-9(12)11-6-7(2)10-5-8(11)3;3-2(4,5)1(6)7/h4,7-8,10H,1,5-6H2,2-3H3;(H,6,7)/t7-,8+;/m0./s1.
What are the key properties of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 282.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146236376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).