tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate

C10H14F2N2O2 — CID 134531444

IUPACtert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate
SMILESCc1ncn(C(=O)OC(C)(C)C)c1C(F)F
InChIInChI=1S/C10H14F2N2O2/c1-6-7(8(11)12)14(5-13-6)9(15)16-10(2,3)4/h5,8H,1-4H3
InChIKeyAWUMFGPCTKSOAL-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate

tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate (PubChem CID 134531444) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate
PubChem CID134531444
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Nametert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate
SMILESCc1ncn(C(=O)OC(C)(C)C)c1C(F)F
InChIInChI=1S/C10H14F2N2O2/c1-6-7(8(11)12)14(5-13-6)9(15)16-10(2,3)4/h5,8H,1-4H3
InChIKeyAWUMFGPCTKSOAL-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-methyl-1h-imidazole-1-carboxylate
CID 21256699
Tert-butyl 4-(trifluoromethyl)-1H-imidazole-1-carboxylate
CID 72218446
7-Boc-1-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 153621365
Tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate
CID 164881026
5-(Difluoromethyl)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]imidazole
CID 166906178
2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 56789699
4,5-Dimethyl-1-(2,2,2-trifluoroethoxymethyl)imidazole
CID 106706325
Tert-butyl 3-[2-bromo-4-(difluoromethyl)-5-methylimidazol-1-yl]pyrrolidine-1-carboxylate
CID 157606706
1-Boc-4-iodo-5-methylimidazole
CID 21224508
Tert-butyl 5-methyl-1H-imidazole-1-carboxylate
CID 22447560
Tert-butyl 2-ethoxy-4,5-dimethylimidazole-1-carboxylate
CID 126692137
tert-butyl N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-N-methylcarbamate
CID 139556497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate (CID 134531444) is tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate is Cc1ncn(C(=O)OC(C)(C)C)c1C(F)F.
What is the InChIKey of tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate?
The InChIKey is AWUMFGPCTKSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-6-7(8(11)12)14(5-13-6)9(15)16-10(2,3)4/h5,8H,1-4H3.
What are the key properties of tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate?
tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(difluoromethyl)-4-methylimidazole-1-carboxylate is sourced from PubChem (CID 134531444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).