4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one

C11H12F5IN2O3 — CID 176687765

IUPAC4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(OC(CCCI)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C11H12F5IN2O3/c12-10(13)21-5-6(2-1-3-17)22-7-4-18-19-9(20)8(7)11(14,15)16/h4,6,10H,1-3,5H2,(H,19,20)
InChIKeyZICCGRKLDRPQQA-UHFFFAOYSA-N
MW442.12 g/mol
LogP2.99
Rot. Bonds8

About 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 176687765) has the molecular formula C11H12F5IN2O3 and a molecular weight of 442.12 g/mol. Its IUPAC name is 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID176687765
Molecular FormulaC11H12F5IN2O3
Molecular Weight442.12 g/mol
Exact Mass441.98
IUPAC Name4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(OC(CCCI)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C11H12F5IN2O3/c12-10(13)21-5-6(2-1-3-17)22-7-4-18-19-9(20)8(7)11(14,15)16/h4,6,10H,1-3,5H2,(H,19,20)
InChIKeyZICCGRKLDRPQQA-UHFFFAOYSA-N
XLogP2.99
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.12
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2-propoxyethoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358168
4-cyclohexyloxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170053414
4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170221544
4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170221596
4-cyclopentyloxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358086
4-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358265

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 176687765) is 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(OC(CCCI)COC(F)F)c1C(F)(F)F.
What is the InChIKey of 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is ZICCGRKLDRPQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5IN2O3/c12-10(13)21-5-6(2-1-3-17)22-7-4-18-19-9(20)8(7)11(14,15)16/h4,6,10H,1-3,5H2,(H,19,20).
What are the key properties of 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 442.12 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethoxy)-5-iodopentan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 176687765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).