tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

C15H22F3N3O2 — CID 67113145

IUPACtert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(CC(F)(F)F)[nH]2)CC1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-9-11(20-12)8-15(16,17)18/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyXSIQQUMWCAEVQI-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67113145) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67113145
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(CC(F)(F)F)[nH]2)CC1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-9-11(20-12)8-15(16,17)18/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyXSIQQUMWCAEVQI-UHFFFAOYSA-N
XLogP3.63
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 134789102
tert-butyl 3-(5-propan-2-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 134789944
tert-Butyl 4-(4-methyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67434961
tert-butyl 4-(4-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
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tert-butyl 4-(4-isopropyl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867557
tert-Butyl 4-(1H-imidazol-4-yl)piperidine-1-carboxylate
CID 15233293
2-(diethylamino)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 71990140
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate
CID 59884682
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
tert-butyl 4-(1-(2-(pyrrolidin-1-yl)ethyl)-4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112062
tert-butyl 4-(4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 67113145) is tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(CC(F)(F)F)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is XSIQQUMWCAEVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-9-11(20-12)8-15(16,17)18/h9-10H,4-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67113145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).