1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one

C9H11F2NO — CID 130744097

IUPAC1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H11F2NO/c1-2-3-4-8(13)12-6-5-9(10,11)7-12/h1H,3-7H2
InChIKeyQYZOJVFYVSBVDL-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.27
Rot. Bonds2

About 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one

1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one (PubChem CID 130744097) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
PubChem CID130744097
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H11F2NO/c1-2-3-4-8(13)12-6-5-9(10,11)7-12/h1H,3-7H2
InChIKeyQYZOJVFYVSBVDL-UHFFFAOYSA-N
XLogP1.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130638343
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
CID 103908950
1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
CID 146107630
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
CID 134168411
1-pent-4-ynoylpiperidin-4-one
CID 131153334
1-pent-4-ynoylpiperidine-4-carboxylic acid
CID 103840880
5-(3,3-difluoropiperidin-1-yl)-5-oxopentanoic acid
CID 116991461
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
4-pent-4-ynoylpiperazine-1-sulfonamide
CID 106741442
1-(3,3-difluoropyrrolidin-1-yl)-2-pyrrolidin-3-ylethanone
CID 116991691
4-amino-1-(3,3-difluoropiperidin-1-yl)pentan-1-one
CID 116991427
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one (CID 130744097) is 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one is C#CCCC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one?
The InChIKey is QYZOJVFYVSBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-2-3-4-8(13)12-6-5-9(10,11)7-12/h1H,3-7H2.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one?
1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one has a molecular weight of 187.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one is sourced from PubChem (CID 130744097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).