2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde

C8H13F2NO — CID 105436767

IUPAC2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde
SMILESCCN1CCC(C(F)(F)C=O)C1
InChIInChI=1S/C8H13F2NO/c1-2-11-4-3-7(5-11)8(9,10)6-12/h6-7H,2-5H2,1H3
InChIKeyWDJIESDJAHFXMH-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.16
Rot. Bonds3

About 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde

2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde (PubChem CID 105436767) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde
PubChem CID105436767
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde
SMILESCCN1CCC(C(F)(F)C=O)C1
InChIInChI=1S/C8H13F2NO/c1-2-11-4-3-7(5-11)8(9,10)6-12/h6-7H,2-5H2,1H3
InChIKeyWDJIESDJAHFXMH-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

1-(3,3-Difluoropropyl)pyrrolidine-3-carbaldehyde
CID 84655876
1-(2,2-Difluoropropyl)pyrrolidine-3-carbaldehyde
CID 84655878
2-[1-(2,2-Difluoroethyl)pyrrolidin-3-yl]acetaldehyde
CID 84655880
2-[1-(2,2-Difluoropropyl)pyrrolidin-3-yl]acetaldehyde
CID 84663159
1-(3,3-Difluorobutyl)pyrrolidine-3-carbaldehyde
CID 84663164
2-[1-(3,3-Difluoropropyl)pyrrolidin-3-yl]acetaldehyde
CID 84663166
1-(3,3,3-Trifluoropropyl)pyrrolidine-3-carbaldehyde
CID 84665894
2-[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]acetaldehyde
CID 84665896
2-[1-(3,3-Difluorobutyl)pyrrolidin-3-yl]acetaldehyde
CID 84673169
2-[1-(3,3,3-Trifluoropropyl)pyrrolidin-3-yl]acetaldehyde
CID 84676629
2-Fluoro-2-(1-methylpyrrolidin-3-yl)acetaldehyde
CID 105428771
2-(1-Ethylpyrrolidin-3-yl)-2-fluoroacetaldehyde
CID 105431222

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde?
The IUPAC name of 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde (CID 105436767) is 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde.
What is the SMILES notation for 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde?
The canonical SMILES for 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde is CCN1CCC(C(F)(F)C=O)C1.
What is the InChIKey of 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde?
The InChIKey is WDJIESDJAHFXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-2-11-4-3-7(5-11)8(9,10)6-12/h6-7H,2-5H2,1H3.
What are the key properties of 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde?
2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde has a molecular weight of 177.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-3-yl)-2,2-difluoroacetaldehyde is sourced from PubChem (CID 105436767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).