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

C7H10F3NO — CID 84657699

IUPAC2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde
SMILESO=CCC1CN(CC(F)(F)F)C1
InChIInChI=1S/C7H10F3NO/c8-7(9,10)5-11-3-6(4-11)1-2-12/h2,6H,1,3-5H2
InChIKeyUTTRGBVQMQRABO-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.07
Rot. Bonds3

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

2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde (PubChem CID 84657699) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde
PubChem CID84657699
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde
SMILESO=CCC1CN(CC(F)(F)F)C1
InChIInChI=1S/C7H10F3NO/c8-7(9,10)5-11-3-6(4-11)1-2-12/h2,6H,1,3-5H2
InChIKeyUTTRGBVQMQRABO-UHFFFAOYSA-N
XLogP1.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.07
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)azetidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde (CID 84657699) is 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde is O=CCC1CN(CC(F)(F)F)C1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde?
The InChIKey is UTTRGBVQMQRABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c8-7(9,10)5-11-3-6(4-11)1-2-12/h2,6H,1,3-5H2.
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde?
2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde has a molecular weight of 181.16 g/mol, XLogP of 1.07, 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)azetidin-3-yl]acetaldehyde is sourced from PubChem (CID 84657699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).