ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone

C16H28F6N4O3 — CID 161372149

IUPACethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESCCOC(=O)C(F)(F)F.C[C@H]1CN(C(=O)C(F)(F)F)CCN1.C[C@H]1CNCCN1
InChIInChI=1S/C7H11F3N2O.C5H12N2.C4H5F3O2/c1-5-4-12(3-2-11-5)6(13)7(8,9)10;1-5-4-6-2-3-7-5;1-2-9-3(8)4(5,6)7/h5,11H,2-4H2,1H3;5-7H,2-4H2,1H3;2H2,1H3/t2*5-;/m00./s1
InChIKeyVQPFNSFQPYAUPD-MDTVQASCSA-N
MW438.41 g/mol
LogP1.05
Rot. Bonds1

About ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone

ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone (PubChem CID 161372149) has the molecular formula C16H28F6N4O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone
PubChem CID161372149
Molecular FormulaC16H28F6N4O3
Molecular Weight438.41 g/mol
Exact Mass438.21
IUPAC Nameethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESCCOC(=O)C(F)(F)F.C[C@H]1CN(C(=O)C(F)(F)F)CCN1.C[C@H]1CNCCN1
InChIInChI=1S/C7H11F3N2O.C5H12N2.C4H5F3O2/c1-5-4-12(3-2-11-5)6(13)7(8,9)10;1-5-4-6-2-3-7-5;1-2-9-3(8)4(5,6)7/h5,11H,2-4H2,1H3;5-7H,2-4H2,1H3;2H2,1H3/t2*5-;/m00./s1
InChIKeyVQPFNSFQPYAUPD-MDTVQASCSA-N
XLogP1.05
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone (CID 161372149) is ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone is CCOC(=O)C(F)(F)F.C[C@H]1CN(C(=O)C(F)(F)F)CCN1.C[C@H]1CNCCN1.
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is VQPFNSFQPYAUPD-MDTVQASCSA-N. The full InChI is InChI=1S/C7H11F3N2O.C5H12N2.C4H5F3O2/c1-5-4-12(3-2-11-5)6(13)7(8,9)10;1-5-4-6-2-3-7-5;1-2-9-3(8)4(5,6)7/h5,11H,2-4H2,1H3;5-7H,2-4H2,1H3;2H2,1H3/t2*5-;/m00./s1.
What are the key properties of ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 438.41 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;(2S)-2-methylpiperazine;2,2,2-trifluoro-1-[(3S)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 161372149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).