8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene

C17H16FN — CID 166689095

IUPAC8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene
SMILESCCCC1=CNC23CC2=C1C=C3c1ccc(F)cc1
InChIInChI=1S/C17H16FN/c1-2-3-12-10-19-17-9-16(17)14(12)8-15(17)11-4-6-13(18)7-5-11/h4-8,10,19H,2-3,9H2,1H3
InChIKeyQQJUZEMEHWNKSQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.95
Rot. Bonds3

About 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene

8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene (PubChem CID 166689095) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene.

Molecular Properties

Compound Name8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene
PubChem CID166689095
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC Name8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene
SMILESCCCC1=CNC23CC2=C1C=C3c1ccc(F)cc1
InChIInChI=1S/C17H16FN/c1-2-3-12-10-19-17-9-16(17)14(12)8-15(17)11-4-6-13(18)7-5-11/h4-8,10,19H,2-3,9H2,1H3
InChIKeyQQJUZEMEHWNKSQ-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene?
The IUPAC name of 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene (CID 166689095) is 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene.
What is the SMILES notation for 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene?
The canonical SMILES for 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene is CCCC1=CNC23CC2=C1C=C3c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene?
The InChIKey is QQJUZEMEHWNKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c1-2-3-12-10-19-17-9-16(17)14(12)8-15(17)11-4-6-13(18)7-5-11/h4-8,10,19H,2-3,9H2,1H3.
What are the key properties of 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene?
8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene has a molecular weight of 253.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-4-propyl-2-azatricyclo[3.2.2.01,6]nona-3,5,8-triene is sourced from PubChem (CID 166689095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).