tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate

C14H22F3N3O3 — CID 104952201

IUPACtert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCOCC(F)(F)F
InChIInChI=1S/C14H22F3N3O3/c1-13(2,3)23-12(21)19-5-4-11-8-18-10-20(11)6-7-22-9-14(15,16)17/h8,10H,4-7,9H2,1-3H3,(H,19,21)
InChIKeyLSJFHVTUEBXLJR-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.53
Rot. Bonds7

About tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 104952201) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate
PubChem CID104952201
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Nametert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCOCC(F)(F)F
InChIInChI=1S/C14H22F3N3O3/c1-13(2,3)23-12(21)19-5-4-11-8-18-10-20(11)6-7-22-9-14(15,16)17/h8,10H,4-7,9H2,1-3H3,(H,19,21)
InChIKeyLSJFHVTUEBXLJR-UHFFFAOYSA-N
XLogP2.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate (CID 104952201) is tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1CCOCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate?
The InChIKey is LSJFHVTUEBXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-13(2,3)23-12(21)19-5-4-11-8-18-10-20(11)6-7-22-9-14(15,16)17/h8,10H,4-7,9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 337.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).