2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

C17H12ClF3N4O — CID 58938114

IUPAC2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O/c1-2-26-14-4-3-9(5-10(14)17(19,20)21)11-6-12-16(13(8-22)23-11)25-15(7-18)24-12/h3-6H,2,7H2,1H3,(H,24,25)
InChIKeyZKNRIMYDAYUCFL-UHFFFAOYSA-N
MW380.76 g/mol
LogP4.65
Rot. Bonds4

About 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 58938114) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID58938114
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O/c1-2-26-14-4-3-9(5-10(14)17(19,20)21)11-6-12-16(13(8-22)23-11)25-15(7-18)24-12/h3-6H,2,7H2,1H3,(H,24,25)
InChIKeyZKNRIMYDAYUCFL-UHFFFAOYSA-N
XLogP4.65
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (CID 58938114) is 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is CCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is ZKNRIMYDAYUCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c1-2-26-14-4-3-9(5-10(14)17(19,20)21)11-6-12-16(13(8-22)23-11)25-15(7-18)24-12/h3-6H,2,7H2,1H3,(H,24,25).
What are the key properties of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 380.76 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 58938114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).