1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one

C8H12FNO — CID 91018288

IUPAC1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CC(F)CN1
InChIInChI=1S/C8H12FNO/c1-5(2)8(11)7-3-6(9)4-10-7/h6-7,10H,1,3-4H2,2H3
InChIKeyQRZDGIVIKHTNJX-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.83
Rot. Bonds2

About 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one

1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one (PubChem CID 91018288) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one
PubChem CID91018288
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CC(F)CN1
InChIInChI=1S/C8H12FNO/c1-5(2)8(11)7-3-6(9)4-10-7/h6-7,10H,1,3-4H2,2H3
InChIKeyQRZDGIVIKHTNJX-UHFFFAOYSA-N
XLogP0.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one (CID 91018288) is 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CC(F)CN1.
What is the InChIKey of 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one?
The InChIKey is QRZDGIVIKHTNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-5(2)8(11)7-3-6(9)4-10-7/h6-7,10H,1,3-4H2,2H3.
What are the key properties of 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one?
1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one has a molecular weight of 157.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoropyrrolidin-2-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 91018288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).