2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde

C8H13F2NO — CID 84655880

IUPAC2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CCN(CC(F)F)C1
InChIInChI=1S/C8H13F2NO/c9-8(10)6-11-3-1-7(5-11)2-4-12/h4,7-8H,1-3,5-6H2
InChIKeyOTUMGKWRIGDGDM-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.16
Rot. Bonds4

About 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde

2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 84655880) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID84655880
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CCN(CC(F)F)C1
InChIInChI=1S/C8H13F2NO/c9-8(10)6-11-3-1-7(5-11)2-4-12/h4,7-8H,1-3,5-6H2
InChIKeyOTUMGKWRIGDGDM-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde (CID 84655880) is 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde is O=CCC1CCN(CC(F)F)C1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is OTUMGKWRIGDGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c9-8(10)6-11-3-1-7(5-11)2-4-12/h4,7-8H,1-3,5-6H2.
What are the key properties of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde?
2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 177.19 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 84655880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).