3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline

C13H11F4N3O2 — CID 91581487

IUPAC3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2cccnn2)cc1OC(F)F
InChIInChI=1S/C13H11F4N3O2/c14-12(15)21-10-4-3-8(6-11(10)22-13(16)17)18-7-9-2-1-5-19-20-9/h1-6,12-13,18H,7H2
InChIKeyVOVRERKRKJXAIK-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.29
Rot. Bonds7

About 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline

3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline (PubChem CID 91581487) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline
PubChem CID91581487
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2cccnn2)cc1OC(F)F
InChIInChI=1S/C13H11F4N3O2/c14-12(15)21-10-4-3-8(6-11(10)22-13(16)17)18-7-9-2-1-5-19-20-9/h1-6,12-13,18H,7H2
InChIKeyVOVRERKRKJXAIK-UHFFFAOYSA-N
XLogP3.29
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline (CID 91581487) is 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline is FC(F)Oc1ccc(NCc2cccnn2)cc1OC(F)F.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline?
The InChIKey is VOVRERKRKJXAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c14-12(15)21-10-4-3-8(6-11(10)22-13(16)17)18-7-9-2-1-5-19-20-9/h1-6,12-13,18H,7H2.
What are the key properties of 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline?
3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline has a molecular weight of 317.24 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline is sourced from PubChem (CID 91581487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).