5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine

C17H13BrF3N — CID 118857262

IUPAC5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)C2CCC3C2)ncc1Br
InChIInChI=1S/C17H13BrF3N/c18-15-8-22-16(7-14(15)17(19,20)21)11-3-4-12-9-1-2-10(5-9)13(12)6-11/h3-4,6-10H,1-2,5H2
InChIKeyHZIRZEHUPFZBAP-UHFFFAOYSA-N
MW368.20 g/mol
LogP5.89
Rot. Bonds1

About 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine

5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine (PubChem CID 118857262) has the molecular formula C17H13BrF3N and a molecular weight of 368.20 g/mol. Its IUPAC name is 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine
PubChem CID118857262
Molecular FormulaC17H13BrF3N
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)C2CCC3C2)ncc1Br
InChIInChI=1S/C17H13BrF3N/c18-15-8-22-16(7-14(15)17(19,20)21)11-3-4-12-9-1-2-10(5-9)13(12)6-11/h3-4,6-10H,1-2,5H2
InChIKeyHZIRZEHUPFZBAP-UHFFFAOYSA-N
XLogP5.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine (CID 118857262) is 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine is FC(F)(F)c1cc(-c2ccc3c(c2)C2CCC3C2)ncc1Br.
What is the InChIKey of 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine?
The InChIKey is HZIRZEHUPFZBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N/c18-15-8-22-16(7-14(15)17(19,20)21)11-3-4-12-9-1-2-10(5-9)13(12)6-11/h3-4,6-10H,1-2,5H2.
What are the key properties of 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine?
5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine has a molecular weight of 368.20 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 118857262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).