1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one

C9H12FNO — CID 22960025

IUPAC1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(=C)C(CF)C1
InChIInChI=1S/C9H12FNO/c1-3-9(12)11-5-7(2)8(4-10)6-11/h3,8H,1-2,4-6H2
InChIKeyCIRFBUQUVORKDT-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.16
Rot. Bonds2

About 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one

1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 22960025) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one
PubChem CID22960025
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(=C)C(CF)C1
InChIInChI=1S/C9H12FNO/c1-3-9(12)11-5-7(2)8(4-10)6-11/h3,8H,1-2,4-6H2
InChIKeyCIRFBUQUVORKDT-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one (CID 22960025) is 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(=C)C(CF)C1.
What is the InChIKey of 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CIRFBUQUVORKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-3-9(12)11-5-7(2)8(4-10)6-11/h3,8H,1-2,4-6H2.
What are the key properties of 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 169.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 22960025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).