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

C13H20F3N3O2S — CID 106433553

IUPACtert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCSC(F)(F)F
InChIInChI=1S/C13H20F3N3O2S/c1-12(2,3)21-11(20)18-5-4-10-8-17-9-19(10)6-7-22-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,18,20)
InChIKeyCHLJETDNCJABME-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.20
Rot. Bonds6

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

tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 106433553) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate
PubChem CID106433553
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Nametert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCSC(F)(F)F
InChIInChI=1S/C13H20F3N3O2S/c1-12(2,3)21-11(20)18-5-4-10-8-17-9-19(10)6-7-22-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,18,20)
InChIKeyCHLJETDNCJABME-UHFFFAOYSA-N
XLogP3.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-(2-amino-1H-imidazol-5-yl)ethyl)carbamate
CID 573085
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
N-t-boc-histamine
CID 129862202
tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 164642124
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
{2-[1-(2-Fluoroethyl)-1H-imidazol-4-yl]-ethyl}-carbamic Acid Tert-Butyl Ester
CID 59383118
tert-butyl N-[2-[1-(1,1,2,2-tetrafluoroethyl)imidazol-4-yl]ethyl]carbamate
CID 87422712
tert-butyl N-[1-[(E)-2-amino-1-bromoethenyl]sulfanylethenyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
CID 89054761
tert-butyl N-[(3S,4S)-1-(1,4-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 169218977
tert-butyl N-[(3S,4S)-1-(1,5-dimethylimidazol-2-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 169219321
tert-butyl N-[2-methyl-1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propan-2-yl]carbamate
CID 178265608
tert-butyl N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]ethyl]carbamate
CID 104952201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate (CID 106433553) is tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1CCSC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate?
The InChIKey is CHLJETDNCJABME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-12(2,3)21-11(20)18-5-4-10-8-17-9-19(10)6-7-22-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 339.38 g/mol, XLogP of 3.20, 6 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-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 106433553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).