ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate

C16H11F4N3O2 — CID 67203080

IUPACethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cncc2[nH]c(-c3ccc(F)cc3C(F)(F)F)nc12
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-6-21-7-12-13(10)23-14(22-12)9-4-3-8(17)5-11(9)16(18,19)20/h3-7H,2H2,1H3,(H,22,23)
InChIKeyRKEWHOVLSCFWBI-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.96
Rot. Bonds3

About ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate

ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate (PubChem CID 67203080) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate
PubChem CID67203080
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Nameethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cncc2[nH]c(-c3ccc(F)cc3C(F)(F)F)nc12
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-6-21-7-12-13(10)23-14(22-12)9-4-3-8(17)5-11(9)16(18,19)20/h3-7H,2H2,1H3,(H,22,23)
InChIKeyRKEWHOVLSCFWBI-UHFFFAOYSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate (CID 67203080) is ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate is CCOC(=O)c1cncc2[nH]c(-c3ccc(F)cc3C(F)(F)F)nc12.
What is the InChIKey of ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate?
The InChIKey is RKEWHOVLSCFWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-6-21-7-12-13(10)23-14(22-12)9-4-3-8(17)5-11(9)16(18,19)20/h3-7H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate?
ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate has a molecular weight of 353.28 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxylate is sourced from PubChem (CID 67203080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).