1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one

C18H20F3NO2 — CID 171092796

IUPAC1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(/C=C/C(OC)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H20F3NO2/c1-3-17(23)22-11-10-13(12-22)4-9-16(24-2)14-5-7-15(8-6-14)18(19,20)21/h3-9,13,16H,1,10-12H2,2H3/b9-4+
InChIKeyAWBYXQCCAICLQY-RUDMXATFSA-N
MW339.36 g/mol
LogP3.98
Rot. Bonds5

About 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171092796) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171092796
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(/C=C/C(OC)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H20F3NO2/c1-3-17(23)22-11-10-13(12-22)4-9-16(24-2)14-5-7-15(8-6-14)18(19,20)21/h3-9,13,16H,1,10-12H2,2H3/b9-4+
InChIKeyAWBYXQCCAICLQY-RUDMXATFSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171092796) is 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(/C=C/C(OC)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AWBYXQCCAICLQY-RUDMXATFSA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-3-17(23)22-11-10-13(12-22)4-9-16(24-2)14-5-7-15(8-6-14)18(19,20)21/h3-9,13,16H,1,10-12H2,2H3/b9-4+.
What are the key properties of 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 339.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171092796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).