[1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol

C9H17F2NO2 — CID 102977716

IUPAC[1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol
SMILESOCC1CCN(CCOCC(F)F)C1
InChIInChI=1S/C9H17F2NO2/c10-9(11)7-14-4-3-12-2-1-8(5-12)6-13/h8-9,13H,1-7H2
InChIKeyPVIKKESYIPLDTB-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.58
Rot. Bonds6

About [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol

[1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol (PubChem CID 102977716) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol
PubChem CID102977716
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name[1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol
SMILESOCC1CCN(CCOCC(F)F)C1
InChIInChI=1S/C9H17F2NO2/c10-9(11)7-14-4-3-12-2-1-8(5-12)6-13/h8-9,13H,1-7H2
InChIKeyPVIKKESYIPLDTB-UHFFFAOYSA-N
XLogP0.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol (CID 102977716) is [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol is OCC1CCN(CCOCC(F)F)C1.
What is the InChIKey of [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol?
The InChIKey is PVIKKESYIPLDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c10-9(11)7-14-4-3-12-2-1-8(5-12)6-13/h8-9,13H,1-7H2.
What are the key properties of [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol?
[1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol has a molecular weight of 209.24 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-difluoroethoxy)ethyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 102977716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).