3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene

C13H16FN — CID 142163112

IUPAC3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene
SMILESCCC1=CN2CCCC3=C2C1CC(F)=C3
InChIInChI=1S/C13H16FN/c1-2-9-8-15-5-3-4-10-6-11(14)7-12(9)13(10)15/h6,8,12H,2-5,7H2,1H3
InChIKeyIJGWRALTKSMVSU-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.52
Rot. Bonds1

About 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene

3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene (PubChem CID 142163112) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene.

Molecular Properties

Compound Name3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene
PubChem CID142163112
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene
SMILESCCC1=CN2CCCC3=C2C1CC(F)=C3
InChIInChI=1S/C13H16FN/c1-2-9-8-15-5-3-4-10-6-11(14)7-12(9)13(10)15/h6,8,12H,2-5,7H2,1H3
InChIKeyIJGWRALTKSMVSU-UHFFFAOYSA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene?
The IUPAC name of 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene (CID 142163112) is 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene.
What is the SMILES notation for 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene?
The canonical SMILES for 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene is CCC1=CN2CCCC3=C2C1CC(F)=C3.
What is the InChIKey of 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene?
The InChIKey is IJGWRALTKSMVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-2-9-8-15-5-3-4-10-6-11(14)7-12(9)13(10)15/h6,8,12H,2-5,7H2,1H3.
What are the key properties of 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene?
3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene has a molecular weight of 205.28 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-2,6,8(12)-triene is sourced from PubChem (CID 142163112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).