tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate

C11H15F3N2O3 — CID 147197197

IUPACtert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
SMILESCc1c(C(O)C(F)(F)F)ncn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15F3N2O3/c1-6-7(8(17)11(12,13)14)15-5-16(6)9(18)19-10(2,3)4/h5,8,17H,1-4H3
InChIKeyCCPNFHXLCARPRR-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate

tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate (PubChem CID 147197197) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
PubChem CID147197197
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nametert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
SMILESCc1c(C(O)C(F)(F)F)ncn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15F3N2O3/c1-6-7(8(17)11(12,13)14)15-5-16(6)9(18)19-10(2,3)4/h5,8,17H,1-4H3
InChIKeyCCPNFHXLCARPRR-UHFFFAOYSA-N
XLogP2.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819
tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
CID 77293842
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 2-ethyl-4-(1-hydroxyethyl)-5-methylimidazole-1-carboxylate
CID 58592754
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 164905846
tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
CID 90758517
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate (CID 147197197) is tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate is Cc1c(C(O)C(F)(F)F)ncn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate?
The InChIKey is CCPNFHXLCARPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-6-7(8(17)11(12,13)14)15-5-16(6)9(18)19-10(2,3)4/h5,8,17H,1-4H3.
What are the key properties of tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate?
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate has a molecular weight of 280.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate is sourced from PubChem (CID 147197197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).