4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide

C11H9F3IN3O — CID 134543762

IUPAC4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide
SMILESN[n+]1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.[I-]
InChIInChI=1S/C11H9F3N3O.HI/c12-11(13,14)18-10-3-1-8(2-4-10)9-5-6-17(15)16-7-9;/h1-7H,(H2,15,16);1H/q+1;/p-1
InChIKeyCGVBKNIVXSGGEE-UHFFFAOYSA-M
MW383.11 g/mol
LogP-1.35
Rot. Bonds2

About 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide

4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide (PubChem CID 134543762) has the molecular formula C11H9F3IN3O and a molecular weight of 383.11 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide
PubChem CID134543762
Molecular FormulaC11H9F3IN3O
Molecular Weight383.11 g/mol
Exact Mass382.97
IUPAC Name4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide
SMILESN[n+]1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.[I-]
InChIInChI=1S/C11H9F3N3O.HI/c12-11(13,14)18-10-3-1-8(2-4-10)9-5-6-17(15)16-7-9;/h1-7H,(H2,15,16);1H/q+1;/p-1
InChIKeyCGVBKNIVXSGGEE-UHFFFAOYSA-M
XLogP-1.35
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 118455092
2-(chloromethyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 154074447
2-fluoro-3-iodo-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 133089043
2-methyl-5-phenylpyridine;2-methyl-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 158386173
2-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 71302315
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
CID 118431522
5-[4-(trifluoromethoxy)phenyl]-2,3-bis(trifluoromethyl)pyridine
CID 118991248
2-[4-(trifluoromethoxy)phenyl]pyrazine
CID 91219772
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
2-ethylsulfanyl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 151802827
N-(furan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 4144926

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide (CID 134543762) is 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide is N[n+]1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.[I-].
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide?
The InChIKey is CGVBKNIVXSGGEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F3N3O.HI/c12-11(13,14)18-10-3-1-8(2-4-10)9-5-6-17(15)16-7-9;/h1-7H,(H2,15,16);1H/q+1;/p-1.
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide?
4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide has a molecular weight of 383.11 g/mol, XLogP of -1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]pyridazin-1-ium-1-amine iodide is sourced from PubChem (CID 134543762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).