(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one

C9H11F4NO — CID 135183274

IUPAC(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H11F4NO/c1-7(15)3-2-4-14-5-8(10,11)9(12,13)6-14/h2-3H,4-6H2,1H3/b3-2+
InChIKeyVIJCOLIEKOVYRY-NSCUHMNNSA-N
MW225.18 g/mol
LogP1.72
Rot. Bonds3

About (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one

(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one (PubChem CID 135183274) has the molecular formula C9H11F4NO and a molecular weight of 225.18 g/mol. Its IUPAC name is (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one
PubChem CID135183274
Molecular FormulaC9H11F4NO
Molecular Weight225.18 g/mol
Exact Mass225.08
IUPAC Name(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H11F4NO/c1-7(15)3-2-4-14-5-8(10,11)9(12,13)6-14/h2-3H,4-6H2,1H3/b3-2+
InChIKeyVIJCOLIEKOVYRY-NSCUHMNNSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one (CID 135183274) is (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one is CC(=O)/C=C/CN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one?
The InChIKey is VIJCOLIEKOVYRY-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11F4NO/c1-7(15)3-2-4-14-5-8(10,11)9(12,13)6-14/h2-3H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one?
(E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one has a molecular weight of 225.18 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pent-3-en-2-one is sourced from PubChem (CID 135183274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).