tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate

C14H18F3N3O2 — CID 69158624

IUPACtert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC1c2nc(C(F)(F)F)n(C)c2C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18F3N3O2/c1-8-10-9(19(5)11(18-10)14(15,16)17)6-7-20(8)12(21)22-13(2,3)4/h6-8H,1-5H3
InChIKeyTZHSWFNNEVWJHF-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.72
Rot. Bonds

About tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 69158624) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID69158624
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Nametert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC1c2nc(C(F)(F)F)n(C)c2C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18F3N3O2/c1-8-10-9(19(5)11(18-10)14(15,16)17)6-7-20(8)12(21)22-13(2,3)4/h6-8H,1-5H3
InChIKeyTZHSWFNNEVWJHF-UHFFFAOYSA-N
XLogP3.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 69158624) is tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate is CC1c2nc(C(F)(F)F)n(C)c2C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is TZHSWFNNEVWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8-10-9(19(5)11(18-10)14(15,16)17)6-7-20(8)12(21)22-13(2,3)4/h6-8H,1-5H3.
What are the key properties of tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 69158624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).