(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one

C7H8F3NO — CID 10511545

IUPAC(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
SMILESCN1CC/C(=C\C(F)(F)F)C1=O
InChIInChI=1S/C7H8F3NO/c1-11-3-2-5(6(11)12)4-7(8,9)10/h4H,2-3H2,1H3/b5-4+
InChIKeyBJNOWUSECVJVNE-SNAWJCMRSA-N
MW179.14 g/mol
LogP1.34
Rot. Bonds

About (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one

(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one (PubChem CID 10511545) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
PubChem CID10511545
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
SMILESCN1CC/C(=C\C(F)(F)F)C1=O
InChIInChI=1S/C7H8F3NO/c1-11-3-2-5(6(11)12)4-7(8,9)10/h4H,2-3H2,1H3/b5-4+
InChIKeyBJNOWUSECVJVNE-SNAWJCMRSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
The IUPAC name of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one (CID 10511545) is (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
The canonical SMILES for (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one is CN1CC/C(=C\C(F)(F)F)C1=O.
What is the InChIKey of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
The InChIKey is BJNOWUSECVJVNE-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8F3NO/c1-11-3-2-5(6(11)12)4-7(8,9)10/h4H,2-3H2,1H3/b5-4+.
What are the key properties of (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
(3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one has a molecular weight of 179.14 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one is sourced from PubChem (CID 10511545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).