tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate

C16H18F3N3O3 — CID 168985102

IUPACtert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C16H18F3N3O3/c1-15(2,3)25-14(23)21-9-13-20-8-12(22-13)10-4-6-11(7-5-10)24-16(17,18)19/h4-8H,9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyLWMWENLUMLAXKX-UHFFFAOYSA-N
MW357.33 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 168985102) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate
PubChem CID168985102
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Nametert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C16H18F3N3O3/c1-15(2,3)25-14(23)21-9-13-20-8-12(22-13)10-4-6-11(7-5-10)24-16(17,18)19/h4-8H,9H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyLWMWENLUMLAXKX-UHFFFAOYSA-N
XLogP4.00
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate (CID 168985102) is tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is LWMWENLUMLAXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-15(2,3)25-14(23)21-9-13-20-8-12(22-13)10-4-6-11(7-5-10)24-16(17,18)19/h4-8H,9H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 357.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 168985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).