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

C14H22F3N3O2 — CID 104952254

IUPACtert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCCC(F)(F)F
InChIInChI=1S/C14H22F3N3O2/c1-13(2,3)22-12(21)19-7-5-11-9-18-10-20(11)8-4-6-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,19,21)
InChIKeyIBLVXCXOYFVGND-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.29
Rot. Bonds6

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

tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104952254) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate
PubChem CID104952254
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1CCCC(F)(F)F
InChIInChI=1S/C14H22F3N3O2/c1-13(2,3)22-12(21)19-7-5-11-9-18-10-20(11)8-4-6-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,19,21)
InChIKeyIBLVXCXOYFVGND-UHFFFAOYSA-N
XLogP3.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-(2-amino-1H-imidazol-5-yl)ethyl)carbamate
CID 573085
1,1-Dimethylethyl N-(3-((2-(1H-imidazol-5-yl)ethyl)amino)-3-oxopropyl)carbamate
CID 10588966
Histamine, N,N'-di(trifluoroacetyl)-
CID 91730492
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
tert-butyl 3-{5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-2-yl}azetidine-1-carboxylate
CID 155973022
N-acetyl-3-methylhistamine
CID 53946677
N-(2-(1-Methyl-1H-imidazol-4-yl)ethyl)acetamide
CID 58503611
Tert-butyl 4-ethylimidazole-1-carboxylate
CID 129214710
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
N-alpha-Heptafluorobutyryl-N-tele-ethoxycarbonylhistamine
CID 548257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate (CID 104952254) is tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1CCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is IBLVXCXOYFVGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-13(2,3)22-12(21)19-7-5-11-9-18-10-20(11)8-4-6-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 321.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).