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

C8H12F3NO — CID 84665896

IUPAC2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c9-8(10,11)6-12-3-1-7(5-12)2-4-13/h4,7H,1-3,5-6H2
InChIKeyDXXIURNQLQONDS-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.46
Rot. Bonds3

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

2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 84665896) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID84665896
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c9-8(10,11)6-12-3-1-7(5-12)2-4-13/h4,7H,1-3,5-6H2
InChIKeyDXXIURNQLQONDS-UHFFFAOYSA-N
XLogP1.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.46
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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde (CID 84665896) is 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde is O=CCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is DXXIURNQLQONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c9-8(10,11)6-12-3-1-7(5-12)2-4-13/h4,7H,1-3,5-6H2.
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde?
2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 195.18 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 84665896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).