3-fluoro-4-pyrrolidin-3-ylbutan-2-one

C8H14FNO — CID 105431226

IUPAC3-fluoro-4-pyrrolidin-3-ylbutan-2-one
SMILESCC(=O)C(F)CC1CCNC1
InChIInChI=1S/C8H14FNO/c1-6(11)8(9)4-7-2-3-10-5-7/h7-8,10H,2-5H2,1H3
InChIKeySEGKAIDWPUMPLV-UHFFFAOYSA-N
MW159.20 g/mol
LogP0.91
Rot. Bonds3

About 3-fluoro-4-pyrrolidin-3-ylbutan-2-one

3-fluoro-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 105431226) has the molecular formula C8H14FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is 3-fluoro-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name3-fluoro-4-pyrrolidin-3-ylbutan-2-one
PubChem CID105431226
Molecular FormulaC8H14FNO
Molecular Weight159.20 g/mol
Exact Mass159.11
IUPAC Name3-fluoro-4-pyrrolidin-3-ylbutan-2-one
SMILESCC(=O)C(F)CC1CCNC1
InChIInChI=1S/C8H14FNO/c1-6(11)8(9)4-7-2-3-10-5-7/h7-8,10H,2-5H2,1H3
InChIKeySEGKAIDWPUMPLV-UHFFFAOYSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668715
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668879
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]propan-1-one
CID 68044448
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 68044509
1-(4-Fluoropyrrolidin-2-yl)-2-methylpropan-1-one
CID 72352946
1-(4-Fluoro-4-methylpyrrolidin-2-yl)propan-1-one
CID 77400022
1-(4-Fluoro-4-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 77400044
1-(4,4-Difluoro-2-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 89692661
1-(4-Fluoropyrrolidin-2-yl)-2-methylbutan-1-one
CID 90709568
1-[(2S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 129068101
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
CID 129213517
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
CID 129213605

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 3-fluoro-4-pyrrolidin-3-ylbutan-2-one (CID 105431226) is 3-fluoro-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 3-fluoro-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 3-fluoro-4-pyrrolidin-3-ylbutan-2-one is CC(=O)C(F)CC1CCNC1.
What is the InChIKey of 3-fluoro-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is SEGKAIDWPUMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO/c1-6(11)8(9)4-7-2-3-10-5-7/h7-8,10H,2-5H2,1H3.
What are the key properties of 3-fluoro-4-pyrrolidin-3-ylbutan-2-one?
3-fluoro-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 159.20 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 105431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).