(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one

C9H13F2NO — CID 177231188

IUPAC(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1CC(F)(F)CN1
InChIInChI=1S/C9H13F2NO/c1-7(13)3-2-4-8-5-9(10,11)6-12-8/h2-3,8,12H,4-6H2,1H3/b3-2+/t8-/m0/s1
InChIKeyNYHXPTBICKGDLL-SGJFDWMWSA-N
MW189.20 g/mol
LogP1.52
Rot. Bonds3

About (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one

(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one (PubChem CID 177231188) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
PubChem CID177231188
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1CC(F)(F)CN1
InChIInChI=1S/C9H13F2NO/c1-7(13)3-2-4-8-5-9(10,11)6-12-8/h2-3,8,12H,4-6H2,1H3/b3-2+/t8-/m0/s1
InChIKeyNYHXPTBICKGDLL-SGJFDWMWSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.52
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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Related Compounds

1-((R)-4,4-difluoropyrrolidin-2-yl)-4-methylpent-3-en-2-one
CID 86704460
1-(4,4-Difluoropyrrolidin-2-yl)-4-methylpent-3-en-2-one
CID 123923706
5-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one
CID 173521870
(E)-1-(4-fluoropyrrolidin-2-yl)but-2-en-1-one
CID 177054869
(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one
CID 177230454
(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one
CID 177230574
(E)-5-(4,4-difluoropyrrolidin-2-yl)pent-3-en-2-one
CID 177231005
(E)-4-(4-fluoropyrrolidin-2-yl)but-3-en-2-one
CID 177231272
(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one
CID 177231343
(E)-5-[(2R)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
CID 177231675
(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one
CID 177231878
(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one
CID 177231956

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one (CID 177231188) is (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one is CC(=O)/C=C/C[C@H]1CC(F)(F)CN1.
What is the InChIKey of (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one?
The InChIKey is NYHXPTBICKGDLL-SGJFDWMWSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-7(13)3-2-4-8-5-9(10,11)6-12-8/h2-3,8,12H,4-6H2,1H3/b3-2+/t8-/m0/s1.
What are the key properties of (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one?
(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one has a molecular weight of 189.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one is sourced from PubChem (CID 177231188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).