tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C13H18F3N3O2 — CID 69223386

IUPACtert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1cnc2c1CCN(C(=O)OC(C)(C)C)C2C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-5-8-9(17-7-18(8)4)10(19)13(14,15)16/h7,10H,5-6H2,1-4H3
InChIKeyLQJMOMKQRHIYAD-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.82
Rot. Bonds

About tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 69223386) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID69223386
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1cnc2c1CCN(C(=O)OC(C)(C)C)C2C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-5-8-9(17-7-18(8)4)10(19)13(14,15)16/h7,10H,5-6H2,1-4H3
InChIKeyLQJMOMKQRHIYAD-UHFFFAOYSA-N
XLogP2.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 69223386) is tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cn1cnc2c1CCN(C(=O)OC(C)(C)C)C2C(F)(F)F.
What is the InChIKey of tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LQJMOMKQRHIYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-5-8-9(17-7-18(8)4)10(19)13(14,15)16/h7,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-4-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 69223386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).