2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine

C13H16F3NO — CID 146396876

IUPAC2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine
SMILESC=CCC(OCCC)(c1ccccn1)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-3-8-12(13(14,15)16,18-10-4-2)11-7-5-6-9-17-11/h3,5-7,9H,1,4,8,10H2,2H3
InChIKeyRSBYVLAOWNIQCS-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.84
Rot. Bonds6

About 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine

2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine (PubChem CID 146396876) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine
PubChem CID146396876
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine
SMILESC=CCC(OCCC)(c1ccccn1)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-3-8-12(13(14,15)16,18-10-4-2)11-7-5-6-9-17-11/h3,5-7,9H,1,4,8,10H2,2H3
InChIKeyRSBYVLAOWNIQCS-UHFFFAOYSA-N
XLogP3.84
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine?
The IUPAC name of 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine (CID 146396876) is 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine.
What is the SMILES notation for 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine?
The canonical SMILES for 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine is C=CCC(OCCC)(c1ccccn1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine?
The InChIKey is RSBYVLAOWNIQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-3-8-12(13(14,15)16,18-10-4-2)11-7-5-6-9-17-11/h3,5-7,9H,1,4,8,10H2,2H3.
What are the key properties of 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine?
2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine has a molecular weight of 259.27 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-2-propoxypent-4-en-2-yl)pyridine is sourced from PubChem (CID 146396876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).