tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate

C14H21F3N4O2 — CID 164881026

IUPACtert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate
SMILESCn1cc(C(F)(F)F)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21F3N4O2/c1-13(2,3)23-12(22)21-7-5-20(6-8-21)11-18-10(9-19(11)4)14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyZPTQRDAXIGDVIV-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 164881026) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate
PubChem CID164881026
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate
SMILESCn1cc(C(F)(F)F)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21F3N4O2/c1-13(2,3)23-12(22)21-7-5-20(6-8-21)11-18-10(9-19(11)4)14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyZPTQRDAXIGDVIV-UHFFFAOYSA-N
XLogP2.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
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tert-butyl 3-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 91666796
tert-butyl 3-amino-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate hydrochloride
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Tert-butyl 4-methyl-1h-imidazole-1-carboxylate
CID 21256699
Tert-butyl 4-ethylimidazole-1-carboxylate
CID 129214710
4-[2-(5-Trifluoromethylpyrazinyl)]-1-piperazinecarboxylic acid tert-butyl ester
CID 53485512
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 57518450
7-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 58417754
tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 58488262
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl (4S)-4-((4-(trifluoromethyl)-1H-imidazol-1-yl)methyl)-1,2,3-oxathiazolidine-3-carboxylate 2-oxide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate (CID 164881026) is tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate is Cn1cc(C(F)(F)F)nc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is ZPTQRDAXIGDVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-13(2,3)23-12(22)21-7-5-20(6-8-21)11-18-10(9-19(11)4)14(15,16)17/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164881026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).