2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

C10H11F5N2O — CID 114038095

IUPAC2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
SMILESC#CCN1CCN(C(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H11F5N2O/c1-2-3-16-4-6-17(7-5-16)8(18)9(11,12)10(13,14)15/h1H,3-7H2
InChIKeyKUUHMRUKAUYURT-UHFFFAOYSA-N
MW270.20 g/mol
LogP0.96
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (PubChem CID 114038095) has the molecular formula C10H11F5N2O and a molecular weight of 270.20 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
PubChem CID114038095
Molecular FormulaC10H11F5N2O
Molecular Weight270.20 g/mol
Exact Mass270.08
IUPAC Name2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
SMILESC#CCN1CCN(C(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H11F5N2O/c1-2-3-16-4-6-17(7-5-16)8(18)9(11,12)10(13,14)15/h1H,3-7H2
InChIKeyKUUHMRUKAUYURT-UHFFFAOYSA-N
XLogP0.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
CID 60699723
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
1,4-bis(4-ethylpiperazin-1-yl)-2,2,3,3-tetrafluorobutane-1,4-dione
CID 4167516
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 87238358
(2-aminocyclopropyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 82235754
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
ethane;propyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 143179538
2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 58860505
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (CID 114038095) is 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one is C#CCN1CCN(C(=O)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The InChIKey is KUUHMRUKAUYURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N2O/c1-2-3-16-4-6-17(7-5-16)8(18)9(11,12)10(13,14)15/h1H,3-7H2.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one has a molecular weight of 270.20 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 114038095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).