2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane

C14H20F3N3O2 — CID 138033574

IUPAC2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane
SMILESCC(C)C1CN(c2ccc(OCC(F)(F)F)nn2)CCCO1
InChIInChI=1S/C14H20F3N3O2/c1-10(2)11-8-20(6-3-7-21-11)12-4-5-13(19-18-12)22-9-14(15,16)17/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQGZYWJZOIIFUNU-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.67
Rot. Bonds4

About 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane

2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane (PubChem CID 138033574) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane.

Molecular Properties

Compound Name2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane
PubChem CID138033574
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane
SMILESCC(C)C1CN(c2ccc(OCC(F)(F)F)nn2)CCCO1
InChIInChI=1S/C14H20F3N3O2/c1-10(2)11-8-20(6-3-7-21-11)12-4-5-13(19-18-12)22-9-14(15,16)17/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQGZYWJZOIIFUNU-UHFFFAOYSA-N
XLogP2.67
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane?
The IUPAC name of 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane (CID 138033574) is 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane.
What is the SMILES notation for 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane?
The canonical SMILES for 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane is CC(C)C1CN(c2ccc(OCC(F)(F)F)nn2)CCCO1.
What is the InChIKey of 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane?
The InChIKey is QGZYWJZOIIFUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-10(2)11-8-20(6-3-7-21-11)12-4-5-13(19-18-12)22-9-14(15,16)17/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane?
2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane has a molecular weight of 319.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]-1,4-oxazepane is sourced from PubChem (CID 138033574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).