tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate

C16H17F3N2O2 — CID 155952572

IUPACtert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
SMILESCn1cc(C(=O)OC(C)(C)C)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)12-9-21(4)13(20-12)10-6-5-7-11(8-10)16(17,18)19/h5-9H,1-4H3
InChIKeyUJKOQBPTGQVSHV-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate

tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate (PubChem CID 155952572) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
PubChem CID155952572
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Nametert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
SMILESCn1cc(C(=O)OC(C)(C)C)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)12-9-21(4)13(20-12)10-6-5-7-11(8-10)16(17,18)19/h5-9H,1-4H3
InChIKeyUJKOQBPTGQVSHV-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
tert-butyl 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 70304347
tert-butyl 5-fluoroimidazo[1,2-a]pyridine-2-carboxylate
CID 135396105
2-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66041204
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
N-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide
CID 155116359
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
2-methyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 23459935
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate (CID 155952572) is tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate is Cn1cc(C(=O)OC(C)(C)C)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
The InChIKey is UJKOQBPTGQVSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)12-9-21(4)13(20-12)10-6-5-7-11(8-10)16(17,18)19/h5-9H,1-4H3.
What are the key properties of tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 155952572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).