5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde

C11H12F3NO2 — CID 82788792

IUPAC5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1OCCCC(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-8-5-9(7-16)6-15-10(8)17-4-2-3-11(12,13)14/h5-7H,2-4H2,1H3
InChIKeyMQKHWPMOMLTUMP-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.92
Rot. Bonds5

About 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde

5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde (PubChem CID 82788792) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde
PubChem CID82788792
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1OCCCC(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-8-5-9(7-16)6-15-10(8)17-4-2-3-11(12,13)14/h5-7H,2-4H2,1H3
InChIKeyMQKHWPMOMLTUMP-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde?
The IUPAC name of 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde (CID 82788792) is 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde is Cc1cc(C=O)cnc1OCCCC(F)(F)F.
What is the InChIKey of 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde?
The InChIKey is MQKHWPMOMLTUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-8-5-9(7-16)6-15-10(8)17-4-2-3-11(12,13)14/h5-7H,2-4H2,1H3.
What are the key properties of 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde?
5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde has a molecular weight of 247.22 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4,4,4-trifluorobutoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 82788792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).