5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C17H16FN — CID 44825837

IUPAC5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESFc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1
InChIInChI=1S/C17H16FN/c18-14-4-1-11(2-5-14)12-3-6-15-13-7-8-19-17(10-13)16(15)9-12/h1-6,9,13,17,19H,7-8,10H2
InChIKeyYRTVSDMZBLKNNE-UHFFFAOYSA-N
MW253.32 g/mol
LogP4.01
Rot. Bonds1

About 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 44825837) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID44825837
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC Name5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESFc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1
InChIInChI=1S/C17H16FN/c18-14-4-1-11(2-5-14)12-3-6-15-13-7-8-19-17(10-13)16(15)9-12/h1-6,9,13,17,19H,7-8,10H2
InChIKeyYRTVSDMZBLKNNE-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 44825837) is 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is Fc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is YRTVSDMZBLKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c18-14-4-1-11(2-5-14)12-3-6-15-13-7-8-19-17(10-13)16(15)9-12/h1-6,9,13,17,19H,7-8,10H2.
What are the key properties of 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 253.32 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 44825837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).