(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one

C9H10F3NO2 — CID 54689200

IUPAC(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one
SMILESCN1CC/C(=C(O)\C=C\C(F)(F)F)C1=O
InChIInChI=1S/C9H10F3NO2/c1-13-5-3-6(8(13)15)7(14)2-4-9(10,11)12/h2,4,14H,3,5H2,1H3/b4-2+,7-6-
InChIKeyVYNVIOLNKDRVPO-KGYSGFTBSA-N
MW221.18 g/mol
LogP1.78
Rot. Bonds1

About (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one

(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one (PubChem CID 54689200) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one
PubChem CID54689200
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one
SMILESCN1CC/C(=C(O)\C=C\C(F)(F)F)C1=O
InChIInChI=1S/C9H10F3NO2/c1-13-5-3-6(8(13)15)7(14)2-4-9(10,11)12/h2,4,14H,3,5H2,1H3/b4-2+,7-6-
InChIKeyVYNVIOLNKDRVPO-KGYSGFTBSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one (CID 54689200) is (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one is CN1CC/C(=C(O)\C=C\C(F)(F)F)C1=O.
What is the InChIKey of (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one?
The InChIKey is VYNVIOLNKDRVPO-KGYSGFTBSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-13-5-3-6(8(13)15)7(14)2-4-9(10,11)12/h2,4,14H,3,5H2,1H3/b4-2+,7-6-.
What are the key properties of (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one?
(3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one has a molecular weight of 221.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enylidene]pyrrolidin-2-one is sourced from PubChem (CID 54689200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).