1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one

C13H24FNO — CID 129213517

IUPAC1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
SMILESCCCCC(CCC)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C13H24FNO/c1-3-5-7-10(6-4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+/m1/s1
InChIKeyQJHSTSZTHSVPSW-SAIIYOCFSA-N
MW229.34 g/mol
LogP2.86
Rot. Bonds7

About 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one

1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one (PubChem CID 129213517) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
PubChem CID129213517
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
SMILESCCCCC(CCC)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C13H24FNO/c1-3-5-7-10(6-4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+/m1/s1
InChIKeyQJHSTSZTHSVPSW-SAIIYOCFSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one (CID 129213517) is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one is CCCCC(CCC)C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
The InChIKey is QJHSTSZTHSVPSW-SAIIYOCFSA-N. The full InChI is InChI=1S/C13H24FNO/c1-3-5-7-10(6-4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one has a molecular weight of 229.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one is sourced from PubChem (CID 129213517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).