1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine

C13H8F3N3O2 — CID 121379347

IUPAC1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1/C=N/c1cccnc1
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)10-3-4-12(19(20)21)9(6-10)7-18-11-2-1-5-17-8-11/h1-8H/b18-7+
InChIKeyZBWNTIMEBCZTJK-CNHKJKLMSA-N
MW295.22 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine

1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine (PubChem CID 121379347) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine.

Molecular Properties

Compound Name1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine
PubChem CID121379347
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC Name1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1/C=N/c1cccnc1
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)10-3-4-12(19(20)21)9(6-10)7-18-11-2-1-5-17-8-11/h1-8H/b18-7+
InChIKeyZBWNTIMEBCZTJK-CNHKJKLMSA-N
XLogP3.76
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine?
The IUPAC name of 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine (CID 121379347) is 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine.
What is the SMILES notation for 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine?
The canonical SMILES for 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine is O=[N+]([O-])c1ccc(C(F)(F)F)cc1/C=N/c1cccnc1.
What is the InChIKey of 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine?
The InChIKey is ZBWNTIMEBCZTJK-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c14-13(15,16)10-3-4-12(19(20)21)9(6-10)7-18-11-2-1-5-17-8-11/h1-8H/b18-7+.
What are the key properties of 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine?
1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine has a molecular weight of 295.22 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(trifluoromethyl)phenyl]-N-pyridin-3-ylmethanimine is sourced from PubChem (CID 121379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).