tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate

C11H16F3N3O2 — CID 546504

IUPACtert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)15-5-4-7-6-16-8(17-7)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyYBVZMAVMWQMCLF-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate (PubChem CID 546504) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
PubChem CID546504
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nametert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)15-5-4-7-6-16-8(17-7)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyYBVZMAVMWQMCLF-UHFFFAOYSA-N
XLogP2.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(2-butyl-1H-imidazol-5-yl)ethyl]carbamate
CID 22414662
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 102970592
tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
CID 66523332
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane
CID 163647784
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrazole-4-carboxylic acid
CID 154853419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate (CID 546504) is tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cnc(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate?
The InChIKey is YBVZMAVMWQMCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)15-5-4-7-6-16-8(17-7)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate has a molecular weight of 279.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 546504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).