2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene

C13H11F3N2 — CID 174730351

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene
SMILESCc1ccc(C)n1-c1cc(C(F)(F)F)c2nc1C2
InChIInChI=1S/C13H11F3N2/c1-7-3-4-8(2)18(7)12-5-9(13(14,15)16)10-6-11(12)17-10/h3-5H,6H2,1-2H3
InChIKeySJBLCANYAWRIGH-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.41
Rot. Bonds1

About 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene

2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene (PubChem CID 174730351) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene
PubChem CID174730351
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene
SMILESCc1ccc(C)n1-c1cc(C(F)(F)F)c2nc1C2
InChIInChI=1S/C13H11F3N2/c1-7-3-4-8(2)18(7)12-5-9(13(14,15)16)10-6-11(12)17-10/h3-5H,6H2,1-2H3
InChIKeySJBLCANYAWRIGH-UHFFFAOYSA-N
XLogP3.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene (CID 174730351) is 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene is Cc1ccc(C)n1-c1cc(C(F)(F)F)c2nc1C2.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene?
The InChIKey is SJBLCANYAWRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-7-3-4-8(2)18(7)12-5-9(13(14,15)16)10-6-11(12)17-10/h3-5H,6H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene?
2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene has a molecular weight of 252.24 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-(trifluoromethyl)-6-azabicyclo[3.1.1]hepta-1,3,5-triene is sourced from PubChem (CID 174730351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).