ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene

C13H19FN2 — CID 144954958

IUPACethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene
SMILESCC.CCN1N=C(C)C2C=CC(F)=CC1=C2
InChIInChI=1S/C11H13FN2.C2H6/c1-3-14-11-6-9(8(2)13-14)4-5-10(12)7-11;1-2/h4-7,9H,3H2,1-2H3;1-2H3
InChIKeyKXHGOHSIIDYQBT-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.65
Rot. Bonds1

About ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene

ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene (PubChem CID 144954958) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene.

Molecular Properties

Compound Nameethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene
PubChem CID144954958
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Nameethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene
SMILESCC.CCN1N=C(C)C2C=CC(F)=CC1=C2
InChIInChI=1S/C11H13FN2.C2H6/c1-3-14-11-6-9(8(2)13-14)4-5-10(12)7-11;1-2/h4-7,9H,3H2,1-2H3;1-2H3
InChIKeyKXHGOHSIIDYQBT-UHFFFAOYSA-N
XLogP3.65
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene?
The IUPAC name of ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene (CID 144954958) is ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene.
What is the SMILES notation for ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene?
The canonical SMILES for ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene is CC.CCN1N=C(C)C2C=CC(F)=CC1=C2.
What is the InChIKey of ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene?
The InChIKey is KXHGOHSIIDYQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2.C2H6/c1-3-14-11-6-9(8(2)13-14)4-5-10(12)7-11;1-2/h4-7,9H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene?
ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene has a molecular weight of 222.31 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-4-fluoro-9-methyl-7,8-diazabicyclo[4.3.1]deca-2,4,6(10),8-tetraene is sourced from PubChem (CID 144954958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).