3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene

C13H16FN — CID 146580857

IUPAC3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene
SMILESCC/C1=N/C2C=C(F)C=CC(CC=C1)C2
InChIInChI=1S/C13H16FN/c1-2-12-5-3-4-10-6-7-11(14)9-13(8-10)15-12/h3,5-7,9-10,13H,2,4,8H2,1H3/b5-3?,15-12-
InChIKeyKLIXZGFWZHEIRS-ALYHSCBBSA-N
MW205.28 g/mol
LogP3.60
Rot. Bonds1

About 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene

3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene (PubChem CID 146580857) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene.

Molecular Properties

Compound Name3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene
PubChem CID146580857
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene
SMILESCC/C1=N/C2C=C(F)C=CC(CC=C1)C2
InChIInChI=1S/C13H16FN/c1-2-12-5-3-4-10-6-7-11(14)9-13(8-10)15-12/h3,5-7,9-10,13H,2,4,8H2,1H3/b5-3?,15-12-
InChIKeyKLIXZGFWZHEIRS-ALYHSCBBSA-N
XLogP3.60
TPSA12.36 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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene?
The IUPAC name of 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene (CID 146580857) is 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene.
What is the SMILES notation for 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene?
The canonical SMILES for 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene is CC/C1=N/C2C=C(F)C=CC(CC=C1)C2.
What is the InChIKey of 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene?
The InChIKey is KLIXZGFWZHEIRS-ALYHSCBBSA-N. The full InChI is InChI=1S/C13H16FN/c1-2-12-5-3-4-10-6-7-11(14)9-13(8-10)15-12/h3,5-7,9-10,13H,2,4,8H2,1H3/b5-3?,15-12-.
What are the key properties of 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene?
3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene has a molecular weight of 205.28 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-10-fluoro-2-azabicyclo[5.4.1]dodeca-2,4,8,10-tetraene is sourced from PubChem (CID 146580857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).