N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine

C13H11ClF3N3O — CID 14327497

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine
SMILESCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIInChI=1S/C13H11ClF3N3O/c1-21-7-12(20-5-4-18-8-20)19-11-3-2-9(14)6-10(11)13(15,16)17/h2-6,8H,7H2,1H3/b19-12+
InChIKeyITBOEKGDXMMCPF-XDHOZWIPSA-N
MW317.70 g/mol
LogP3.78
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine (PubChem CID 14327497) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine
PubChem CID14327497
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine
SMILESCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIInChI=1S/C13H11ClF3N3O/c1-21-7-12(20-5-4-18-8-20)19-11-3-2-9(14)6-10(11)13(15,16)17/h2-6,8H,7H2,1H3/b19-12+
InChIKeyITBOEKGDXMMCPF-XDHOZWIPSA-N
XLogP3.78
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine (CID 14327497) is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine is COC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine?
The InChIKey is ITBOEKGDXMMCPF-XDHOZWIPSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-21-7-12(20-5-4-18-8-20)19-11-3-2-9(14)6-10(11)13(15,16)17/h2-6,8H,7H2,1H3/b19-12+.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine?
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine has a molecular weight of 317.70 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-methoxyethanimine is sourced from PubChem (CID 14327497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).