4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one

C11H17F3N2O3 — CID 97330706

IUPAC4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one
SMILESC[C@H](O)C(=O)N1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-8(17)10(19)16-6-4-15(5-7-16)9(18)2-3-11(12,13)14/h8,17H,2-7H2,1H3/t8-/m0/s1
InChIKeyLEGRUFSPXVSSQY-QMMMGPOBSA-N
MW282.26 g/mol
LogP0.38
Rot. Bonds3

About 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one (PubChem CID 97330706) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one
PubChem CID97330706
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one
SMILESC[C@H](O)C(=O)N1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-8(17)10(19)16-6-4-15(5-7-16)9(18)2-3-11(12,13)14/h8,17H,2-7H2,1H3/t8-/m0/s1
InChIKeyLEGRUFSPXVSSQY-QMMMGPOBSA-N
XLogP0.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one (CID 97330706) is 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one is C[C@H](O)C(=O)N1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one?
The InChIKey is LEGRUFSPXVSSQY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-8(17)10(19)16-6-4-15(5-7-16)9(18)2-3-11(12,13)14/h8,17H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one has a molecular weight of 282.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 97330706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).