3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol

C9H18FNO2 — CID 131175976

IUPAC3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol
SMILESCC(O)C(C)N1CCC(F)(CO)C1
InChIInChI=1S/C9H18FNO2/c1-7(8(2)13)11-4-3-9(10,5-11)6-12/h7-8,12-13H,3-6H2,1-2H3
InChIKeyDGDYYMHVLCWXJJ-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.16
Rot. Bonds3

About 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol

3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol (PubChem CID 131175976) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol.

Molecular Properties

Compound Name3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol
PubChem CID131175976
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Name3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol
SMILESCC(O)C(C)N1CCC(F)(CO)C1
InChIInChI=1S/C9H18FNO2/c1-7(8(2)13)11-4-3-9(10,5-11)6-12/h7-8,12-13H,3-6H2,1-2H3
InChIKeyDGDYYMHVLCWXJJ-UHFFFAOYSA-N
XLogP0.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol?
The IUPAC name of 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol (CID 131175976) is 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol.
What is the SMILES notation for 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol?
The canonical SMILES for 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol is CC(O)C(C)N1CCC(F)(CO)C1.
What is the InChIKey of 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol?
The InChIKey is DGDYYMHVLCWXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-7(8(2)13)11-4-3-9(10,5-11)6-12/h7-8,12-13H,3-6H2,1-2H3.
What are the key properties of 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol?
3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol has a molecular weight of 191.25 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butan-2-ol is sourced from PubChem (CID 131175976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).