2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol

C7H13F2NO2 — CID 121204065

IUPAC2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
SMILESOCCN1CC(F)(F)CC1CO
InChIInChI=1S/C7H13F2NO2/c8-7(9)3-6(4-12)10(5-7)1-2-11/h6,11-12H,1-5H2
InChIKeySJBPQRRGHHQIOP-UHFFFAOYSA-N
MW181.18 g/mol
LogP-0.32
Rot. Bonds3

About 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol

2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol (PubChem CID 121204065) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
PubChem CID121204065
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
SMILESOCCN1CC(F)(F)CC1CO
InChIInChI=1S/C7H13F2NO2/c8-7(9)3-6(4-12)10(5-7)1-2-11/h6,11-12H,1-5H2
InChIKeySJBPQRRGHHQIOP-UHFFFAOYSA-N
XLogP-0.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
The IUPAC name of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol (CID 121204065) is 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol is OCCN1CC(F)(F)CC1CO.
What is the InChIKey of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
The InChIKey is SJBPQRRGHHQIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c8-7(9)3-6(4-12)10(5-7)1-2-11/h6,11-12H,1-5H2.
What are the key properties of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol has a molecular weight of 181.18 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 121204065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).