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

C9H15F2NO — CID 84663167

IUPAC2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCC1CC=O
InChIInChI=1S/C9H15F2NO/c1-9(10,11)4-6-12-5-2-8(12)3-7-13/h7-8H,2-6H2,1H3
InChIKeyATZSJAYQICIPPS-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.70
Rot. Bonds5

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

2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde (PubChem CID 84663167) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde
PubChem CID84663167
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCC1CC=O
InChIInChI=1S/C9H15F2NO/c1-9(10,11)4-6-12-5-2-8(12)3-7-13/h7-8H,2-6H2,1H3
InChIKeyATZSJAYQICIPPS-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.70
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-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde?
The IUPAC name of 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde (CID 84663167) is 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde is CC(F)(F)CCN1CCC1CC=O.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde?
The InChIKey is ATZSJAYQICIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-9(10,11)4-6-12-5-2-8(12)3-7-13/h7-8H,2-6H2,1H3.
What are the key properties of 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde?
2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde has a molecular weight of 191.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)azetidin-2-yl]acetaldehyde is sourced from PubChem (CID 84663167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).