5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid

C15H16F3NO2 — CID 171680027

IUPAC5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid
SMILESC1=C(c2ccc3c(c2)CC3)CNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N.C2HF3O2/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12;3-2(4,5)1(6)7/h2,4,6,8,14H,1,3,5,7,9H2;(H,6,7)
InChIKeySXIKDGWQIQHEPX-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.80
Rot. Bonds1

About 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid

5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid (PubChem CID 171680027) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid
PubChem CID171680027
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid
SMILESC1=C(c2ccc3c(c2)CC3)CNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N.C2HF3O2/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12;3-2(4,5)1(6)7/h2,4,6,8,14H,1,3,5,7,9H2;(H,6,7)
InChIKeySXIKDGWQIQHEPX-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid 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 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid (CID 171680027) is 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid is C1=C(c2ccc3c(c2)CC3)CNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SXIKDGWQIQHEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C2HF3O2/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12;3-2(4,5)1(6)7/h2,4,6,8,14H,1,3,5,7,9H2;(H,6,7).
What are the key properties of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid?
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid has a molecular weight of 299.29 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171680027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).