1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol

C14H20FNO2 — CID 113356001

IUPAC1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2cccc(F)c2[C@H](C)O)C1
InChIInChI=1S/C14H20FNO2/c1-9(17)11-6-7-16(8-11)13-5-3-4-12(15)14(13)10(2)18/h3-5,9-11,17-18H,6-8H2,1-2H3/t9?,10-,11?/m0/s1
InChIKeyZONBATSGAVHOJG-YVNMAJEFSA-N
MW253.32 g/mol
LogP2.09
Rot. Bonds3

About 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol

1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol (PubChem CID 113356001) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
PubChem CID113356001
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2cccc(F)c2[C@H](C)O)C1
InChIInChI=1S/C14H20FNO2/c1-9(17)11-6-7-16(8-11)13-5-3-4-12(15)14(13)10(2)18/h3-5,9-11,17-18H,6-8H2,1-2H3/t9?,10-,11?/m0/s1
InChIKeyZONBATSGAVHOJG-YVNMAJEFSA-N
XLogP2.09
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol (CID 113356001) is 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2cccc(F)c2[C@H](C)O)C1.
What is the InChIKey of 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is ZONBATSGAVHOJG-YVNMAJEFSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(17)11-6-7-16(8-11)13-5-3-4-12(15)14(13)10(2)18/h3-5,9-11,17-18H,6-8H2,1-2H3/t9?,10-,11?/m0/s1.
What are the key properties of 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 253.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 113356001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).