tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C13H18F3N3O2 — CID 69158540

IUPACtert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1c(C(F)(F)F)nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-5-8-9(7-19)18(4)10(17-8)13(14,15)16/h5-7H2,1-4H3
InChIKeyVPHJZBXUDZFWDV-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.73
Rot. Bonds

About tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 69158540) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID69158540
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1c(C(F)(F)F)nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-5-8-9(7-19)18(4)10(17-8)13(14,15)16/h5-7H2,1-4H3
InChIKeyVPHJZBXUDZFWDV-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 1-(cyclopropylmethyl)-2-neopentyl-6,7-dihydro-1H-imidazo[4,5-c]pyridine-5(4H)-carboxylate
CID 45267777
1-(2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-2,2-dimethylpropan-1-one
CID 45269498
tert-butyl 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate
CID 57481540
tert-Butyl 1-methyl-6,7-dihydro-1H-imidazo(4,5-c)pyridine-5(4H)-carboxylate
CID 57481585
5-tert-butyl 2-methyl 3-methyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2,5-dicarboxylate
CID 146158040
(5-methyl-1-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742570
(2-methylpiperidin-1-yl)-(5-methyl-1-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742575
1-acetyl-3-trifluoromethyl-5,6-dihydro-8H-imidazo[1,5-a]pyrazine-7-carboxylic acid tert-butyl ester
CID 57518455
tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69158624
4-Trifluoromethyl-1,4,6,7-tetrahydro-imidazo[4,5-C]pyridine-5-carboxylic acid tert-butyl ester
CID 69178186
tert-Butyl 2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[4,5-c]pyridine-5(4H)-carboxylate
CID 69178595
1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 69203559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 69158540) is tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cn1c(C(F)(F)F)nc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is VPHJZBXUDZFWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)19-6-5-8-9(7-19)18(4)10(17-8)13(14,15)16/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 69158540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).