4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane

C11H12F5N3 — CID 146525963

IUPAC4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane
SMILESFC1(F)CCCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C11H12F5N3/c12-10(13)4-1-6-19(7-5-10)9-3-2-8(17-18-9)11(14,15)16/h2-3H,1,4-7H2
InChIKeyXMMIBFGFXGURRM-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.12
Rot. Bonds1

About 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane

4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane (PubChem CID 146525963) has the molecular formula C11H12F5N3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane.

Molecular Properties

Compound Name4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane
PubChem CID146525963
Molecular FormulaC11H12F5N3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane
SMILESFC1(F)CCCN(c2ccc(C(F)(F)F)nn2)CC1
InChIInChI=1S/C11H12F5N3/c12-10(13)4-1-6-19(7-5-10)9-3-2-8(17-18-9)11(14,15)16/h2-3H,1,4-7H2
InChIKeyXMMIBFGFXGURRM-UHFFFAOYSA-N
XLogP3.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane?
The IUPAC name of 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane (CID 146525963) is 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane.
What is the SMILES notation for 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane?
The canonical SMILES for 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane is FC1(F)CCCN(c2ccc(C(F)(F)F)nn2)CC1.
What is the InChIKey of 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane?
The InChIKey is XMMIBFGFXGURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3/c12-10(13)4-1-6-19(7-5-10)9-3-2-8(17-18-9)11(14,15)16/h2-3H,1,4-7H2.
What are the key properties of 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane?
4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane has a molecular weight of 281.23 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[6-(trifluoromethyl)pyridazin-3-yl]azepane is sourced from PubChem (CID 146525963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).