1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C14H23F3N2O4 — CID 94821478

IUPAC1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCOCCO[C@@H](C)C(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O4/c1-3-22-8-9-23-11(2)13(21)19-6-4-18(5-7-19)12(20)10-14(15,16)17/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyWJXUOARLUPUYIX-NSHDSACASA-N
MW340.34 g/mol
LogP1.05
Rot. Bonds7

About 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 94821478) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID94821478
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Name1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCOCCO[C@@H](C)C(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O4/c1-3-22-8-9-23-11(2)13(21)19-6-4-18(5-7-19)12(20)10-14(15,16)17/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyWJXUOARLUPUYIX-NSHDSACASA-N
XLogP1.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 94821478) is 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCOCCO[C@@H](C)C(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is WJXUOARLUPUYIX-NSHDSACASA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-3-22-8-9-23-11(2)13(21)19-6-4-18(5-7-19)12(20)10-14(15,16)17/h11H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 340.34 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(2-ethoxyethoxy)propanoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 94821478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).