3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

C18H19F3N4 — CID 134790893

IUPAC3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1ccc(-c3ccccc3)nn1)C2
InChIInChI=1S/C18H19F3N4/c19-18(20,21)12-25-14-6-7-15(25)11-24(10-14)17-9-8-16(22-23-17)13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2
InChIKeyVWCMJAZSHMGJLV-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.36
Rot. Bonds3

About 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790893) has the molecular formula C18H19F3N4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790893
Molecular FormulaC18H19F3N4
Molecular Weight348.37 g/mol
Exact Mass348.16
IUPAC Name3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1ccc(-c3ccccc3)nn1)C2
InChIInChI=1S/C18H19F3N4/c19-18(20,21)12-25-14-6-7-15(25)11-24(10-14)17-9-8-16(22-23-17)13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2
InChIKeyVWCMJAZSHMGJLV-UHFFFAOYSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134790893) is 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)CN1C2CCC1CN(c1ccc(-c3ccccc3)nn1)C2.
What is the InChIKey of 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is VWCMJAZSHMGJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4/c19-18(20,21)12-25-14-6-7-15(25)11-24(10-14)17-9-8-16(22-23-17)13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2.
What are the key properties of 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 348.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylpyridazin-3-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).