6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde

C12H13F3N2O2 — CID 175180508

IUPAC6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde
SMILESCC(OC1CN(c2ccc(C=O)cn2)C1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-8(12(13,14)15)19-10-5-17(6-10)11-3-2-9(7-18)4-16-11/h2-4,7-8,10H,5-6H2,1H3
InChIKeyBMEFQKSYMPWCGM-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.05
Rot. Bonds4

About 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde

6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 175180508) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde
PubChem CID175180508
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde
SMILESCC(OC1CN(c2ccc(C=O)cn2)C1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-8(12(13,14)15)19-10-5-17(6-10)11-3-2-9(7-18)4-16-11/h2-4,7-8,10H,5-6H2,1H3
InChIKeyBMEFQKSYMPWCGM-UHFFFAOYSA-N
XLogP2.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde (CID 175180508) is 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde is CC(OC1CN(c2ccc(C=O)cn2)C1)C(F)(F)F.
What is the InChIKey of 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is BMEFQKSYMPWCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-8(12(13,14)15)19-10-5-17(6-10)11-3-2-9(7-18)4-16-11/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde?
6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde has a molecular weight of 274.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 175180508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).