1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde

C6H8F3NO — CID 84652562

IUPAC1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde
SMILESO=CC1CCN1CC(F)(F)F
InChIInChI=1S/C6H8F3NO/c7-6(8,9)4-10-2-1-5(10)3-11/h3,5H,1-2,4H2
InChIKeyBLHMRTRCNHYNFJ-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.82
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde

1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde (PubChem CID 84652562) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde
PubChem CID84652562
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde
SMILESO=CC1CCN1CC(F)(F)F
InChIInChI=1S/C6H8F3NO/c7-6(8,9)4-10-2-1-5(10)3-11/h3,5H,1-2,4H2
InChIKeyBLHMRTRCNHYNFJ-UHFFFAOYSA-N
XLogP0.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.82
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 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde (CID 84652562) is 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde is O=CC1CCN1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde?
The InChIKey is BLHMRTRCNHYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-6(8,9)4-10-2-1-5(10)3-11/h3,5H,1-2,4H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde?
1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde has a molecular weight of 167.13 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)azetidine-2-carbaldehyde is sourced from PubChem (CID 84652562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).