propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate

C14H13ClF3N3O — CID 91752037

IUPACpropyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate
SMILESCCCO/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIInChI=1S/C14H13ClF3N3O/c1-2-7-22-13(21-6-5-19-9-21)20-12-4-3-10(15)8-11(12)14(16,17)18/h3-6,8-9H,2,7H2,1H3/b20-13-
InChIKeyICPXOBRVTVXPQP-MOSHPQCFSA-N
MW331.73 g/mol
LogP4.52
Rot. Bonds3

About propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate

propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate (PubChem CID 91752037) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate.

Molecular Properties

Compound Namepropyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate
PubChem CID91752037
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Namepropyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate
SMILESCCCO/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIInChI=1S/C14H13ClF3N3O/c1-2-7-22-13(21-6-5-19-9-21)20-12-4-3-10(15)8-11(12)14(16,17)18/h3-6,8-9H,2,7H2,1H3/b20-13-
InChIKeyICPXOBRVTVXPQP-MOSHPQCFSA-N
XLogP4.52
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 54.52
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 propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate?
The IUPAC name of propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate (CID 91752037) is propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate.
What is the SMILES notation for propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate?
The canonical SMILES for propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate is CCCO/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1.
What is the InChIKey of propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate?
The InChIKey is ICPXOBRVTVXPQP-MOSHPQCFSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c1-2-7-22-13(21-6-5-19-9-21)20-12-4-3-10(15)8-11(12)14(16,17)18/h3-6,8-9H,2,7H2,1H3/b20-13-.
What are the key properties of propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate?
propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate has a molecular weight of 331.73 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-chloro-2-(trifluoromethyl)phenyl]imidazole-1-carboximidate is sourced from PubChem (CID 91752037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).