tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate

C12H20FN3O2 — CID 59383118

IUPACtert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(CCF)cn1
InChIInChI=1S/C12H20FN3O2/c1-12(2,3)18-11(17)14-6-4-10-8-16(7-5-13)9-15-10/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyLNFMCTKSFHZDNM-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.92
Rot. Bonds5

About tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 59383118) has the molecular formula C12H20FN3O2 and a molecular weight of 257.31 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID59383118
Molecular FormulaC12H20FN3O2
Molecular Weight257.31 g/mol
Exact Mass257.15
IUPAC Nametert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cn(CCF)cn1
InChIInChI=1S/C12H20FN3O2/c1-12(2,3)18-11(17)14-6-4-10-8-16(7-5-13)9-15-10/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyLNFMCTKSFHZDNM-UHFFFAOYSA-N
XLogP1.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate (CID 59383118) is tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cn(CCF)cn1.
What is the InChIKey of tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is LNFMCTKSFHZDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O2/c1-12(2,3)18-11(17)14-6-4-10-8-16(7-5-13)9-15-10/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 257.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2-fluoroethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 59383118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).