bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine

C9H5F6N5 — CID 161483532

IUPACbis[3-(trifluoromethyl)pyrazol-1-yl]methanimine
SMILES[H]N=C(n1ccc(C(F)(F)F)n1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H5F6N5/c10-8(11,12)5-1-3-19(17-5)7(16)20-4-2-6(18-20)9(13,14)15/h1-4,16H
InChIKeyAORCUVRXVMDULT-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.45
Rot. Bonds

About bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine

bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine (PubChem CID 161483532) has the molecular formula C9H5F6N5 and a molecular weight of 297.16 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)pyrazol-1-yl]methanimine
PubChem CID161483532
Molecular FormulaC9H5F6N5
Molecular Weight297.16 g/mol
Exact Mass297.04
IUPAC Namebis[3-(trifluoromethyl)pyrazol-1-yl]methanimine
SMILES[H]N=C(n1ccc(C(F)(F)F)n1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H5F6N5/c10-8(11,12)5-1-3-19(17-5)7(16)20-4-2-6(18-20)9(13,14)15/h1-4,16H
InChIKeyAORCUVRXVMDULT-UHFFFAOYSA-N
XLogP2.45
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine?
The IUPAC name of bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine (CID 161483532) is bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine.
What is the SMILES notation for bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine?
The canonical SMILES for bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine is [H]N=C(n1ccc(C(F)(F)F)n1)n1ccc(C(F)(F)F)n1.
What is the InChIKey of bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine?
The InChIKey is AORCUVRXVMDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6N5/c10-8(11,12)5-1-3-19(17-5)7(16)20-4-2-6(18-20)9(13,14)15/h1-4,16H.
What are the key properties of bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine?
bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine has a molecular weight of 297.16 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)pyrazol-1-yl]methanimine is sourced from PubChem (CID 161483532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).