1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one

C10H13F2NO — CID 130426745

IUPAC1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC(=C)[C@@H]1CC(CN1C(=O)C=C)(F)F
InChIInChI=1S/C10H13F2NO/c1-4-9(14)13-6-10(11,12)5-8(13)7(2)3/h4,8H,1-2,5-6H2,3H3/t8-/m0/s1
InChIKeyUZHUXLQMIYVXKF-QMMMGPOBSA-N
MW201.21 g/mol
LogP2.40
Rot. Bonds2

About 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130426745) has the molecular formula C10H13F2NO and a molecular weight of 201.21 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130426745
Molecular FormulaC10H13F2NO
Molecular Weight201.21 g/mol
Exact Mass201.10
IUPAC Name1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC(=C)[C@@H]1CC(CN1C(=O)C=C)(F)F
InChIInChI=1S/C10H13F2NO/c1-4-9(14)13-6-10(11,12)5-8(13)7(2)3/h4,8H,1-2,5-6H2,3H3/t8-/m0/s1
InChIKeyUZHUXLQMIYVXKF-QMMMGPOBSA-N
XLogP2.40
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity286

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one (CID 130426745) is 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one is CC(=C)[C@@H]1CC(CN1C(=O)C=C)(F)F.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UZHUXLQMIYVXKF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13F2NO/c1-4-9(14)13-6-10(11,12)5-8(13)7(2)3/h4,8H,1-2,5-6H2,3H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 201.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).