4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane

C14H18F3N3 — CID 123295532

IUPAC4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C(F)(F)F)c(CCC2CC3CC3CN2)nn1
InChIInChI=1S/C14H18F3N3/c1-8-4-12(14(15,16)17)13(20-19-8)3-2-11-6-9-5-10(9)7-18-11/h4,9-11,18H,2-3,5-7H2,1H3
InChIKeyLUENZXBCOHWHFW-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.73
Rot. Bonds3

About 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane

4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 123295532) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane
PubChem CID123295532
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C(F)(F)F)c(CCC2CC3CC3CN2)nn1
InChIInChI=1S/C14H18F3N3/c1-8-4-12(14(15,16)17)13(20-19-8)3-2-11-6-9-5-10(9)7-18-11/h4,9-11,18H,2-3,5-7H2,1H3
InChIKeyLUENZXBCOHWHFW-UHFFFAOYSA-N
XLogP2.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane (CID 123295532) is 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane is Cc1cc(C(F)(F)F)c(CCC2CC3CC3CN2)nn1.
What is the InChIKey of 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is LUENZXBCOHWHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-8-4-12(14(15,16)17)13(20-19-8)3-2-11-6-9-5-10(9)7-18-11/h4,9-11,18H,2-3,5-7H2,1H3.
What are the key properties of 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane?
4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 285.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]ethyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 123295532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).