3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine

C13H16F3N — CID 166963371

IUPAC3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine
SMILESC=C(F)/C=C(\C=C(\F)CF)C1=NCC(C)CC1
InChIInChI=1S/C13H16F3N/c1-9-3-4-13(17-8-9)11(5-10(2)15)6-12(16)7-14/h5-6,9H,2-4,7-8H2,1H3/b11-5+,12-6+
InChIKeyMZSIFLDLQROVBG-YDWXAUTNSA-N
MW243.27 g/mol
LogP4.09
Rot. Bonds4

About 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine

3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine (PubChem CID 166963371) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine
PubChem CID166963371
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine
SMILESC=C(F)/C=C(\C=C(\F)CF)C1=NCC(C)CC1
InChIInChI=1S/C13H16F3N/c1-9-3-4-13(17-8-9)11(5-10(2)15)6-12(16)7-14/h5-6,9H,2-4,7-8H2,1H3/b11-5+,12-6+
InChIKeyMZSIFLDLQROVBG-YDWXAUTNSA-N
XLogP4.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine 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 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine?
The IUPAC name of 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine (CID 166963371) is 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine is C=C(F)/C=C(\C=C(\F)CF)C1=NCC(C)CC1.
What is the InChIKey of 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine?
The InChIKey is MZSIFLDLQROVBG-YDWXAUTNSA-N. The full InChI is InChI=1S/C13H16F3N/c1-9-3-4-13(17-8-9)11(5-10(2)15)6-12(16)7-14/h5-6,9H,2-4,7-8H2,1H3/b11-5+,12-6+.
What are the key properties of 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine?
3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine has a molecular weight of 243.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 166963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).