3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene

C13H15FN2 — CID 71130150

IUPAC3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene
SMILESCCC1=CC2=CN(C2)N1C1=CCCC=C1F
InChIInChI=1S/C13H15FN2/c1-2-11-7-10-8-15(9-10)16(11)13-6-4-3-5-12(13)14/h5-8H,2-4,9H2,1H3
InChIKeyLIEUUZRDEQMTMP-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.24
Rot. Bonds2

About 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene

3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene (PubChem CID 71130150) has the molecular formula C13H15FN2 and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene.

Molecular Properties

Compound Name3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene
PubChem CID71130150
Molecular FormulaC13H15FN2
Molecular Weight218.27 g/mol
Exact Mass218.12
IUPAC Name3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene
SMILESCCC1=CC2=CN(C2)N1C1=CCCC=C1F
InChIInChI=1S/C13H15FN2/c1-2-11-7-10-8-15(9-10)16(11)13-6-4-3-5-12(13)14/h5-8H,2-4,9H2,1H3
InChIKeyLIEUUZRDEQMTMP-UHFFFAOYSA-N
XLogP3.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene?
The IUPAC name of 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene (CID 71130150) is 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene.
What is the SMILES notation for 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene?
The canonical SMILES for 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene is CCC1=CC2=CN(C2)N1C1=CCCC=C1F.
What is the InChIKey of 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene?
The InChIKey is LIEUUZRDEQMTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-2-11-7-10-8-15(9-10)16(11)13-6-4-3-5-12(13)14/h5-8H,2-4,9H2,1H3.
What are the key properties of 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene?
3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene has a molecular weight of 218.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene is sourced from PubChem (CID 71130150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).