1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C10H15F3N2O3 — CID 135148645

IUPAC1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCN[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-3-8(11)10-5-4-9-7(2)6-10;3-2(4,5)1(6)7/h3,7,9H,1,4-6H2,2H3;(H,6,7)/t7-;/m0./s1
InChIKeyZBLUMLNIMMNDAN-FJXQXJEOSA-N
MW268.23 g/mol
LogP0.63
Rot. Bonds1

About 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 135148645) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID135148645
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCN[C@@H](C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-3-8(11)10-5-4-9-7(2)6-10;3-2(4,5)1(6)7/h3,7,9H,1,4-6H2,2H3;(H,6,7)/t7-;/m0./s1
InChIKeyZBLUMLNIMMNDAN-FJXQXJEOSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.63
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-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 135148645) is 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CCN[C@@H](C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZBLUMLNIMMNDAN-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF3O2/c1-3-8(11)10-5-4-9-7(2)6-10;3-2(4,5)1(6)7/h3,7,9H,1,4-6H2,2H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 268.23 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135148645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).