5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde

C9H8F3NO2 — CID 86703084

IUPAC5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
SMILESCC(O)(c1cncc(C=O)c1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c1-8(15,9(10,11)12)7-2-6(5-14)3-13-4-7/h2-5,15H,1H3
InChIKeyAQPVRXFLJQFAOB-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.66
Rot. Bonds2

About 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde

5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde (PubChem CID 86703084) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
PubChem CID86703084
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
SMILESCC(O)(c1cncc(C=O)c1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c1-8(15,9(10,11)12)7-2-6(5-14)3-13-4-7/h2-5,15H,1H3
InChIKeyAQPVRXFLJQFAOB-UHFFFAOYSA-N
XLogP1.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde (CID 86703084) is 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde is CC(O)(c1cncc(C=O)c1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?
The InChIKey is AQPVRXFLJQFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-8(15,9(10,11)12)7-2-6(5-14)3-13-4-7/h2-5,15H,1H3.
What are the key properties of 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?
5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 219.16 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 86703084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).