tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate

C12H18F3N3O2 — CID 114703195

IUPACtert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cncn1CC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-8(17-10(19)20-11(2,3)4)9-5-16-7-18(9)6-12(13,14)15/h5,7-8H,6H2,1-4H3,(H,17,19)
InChIKeyDCSAOBRUWIFDFP-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114703195) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114703195
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cncn1CC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-8(17-10(19)20-11(2,3)4)9-5-16-7-18(9)6-12(13,14)15/h5,7-8H,6H2,1-4H3,(H,17,19)
InChIKeyDCSAOBRUWIFDFP-UHFFFAOYSA-N
XLogP3.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.03
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
tert-butyl N-[(1H-imidazol-4-yl)methyl]carbamate
CID 57321556
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
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
1-Methylhistamine, N-trifluoroacetyl-
CID 6422110
1-[3-Ethyl-2-(2,2,2-trifluoroethoxy)imidazol-4-yl]ethanamine
CID 57782233
(S)-tert-butyl 1-hydroxy-3-(4-(trifluoromethyl)-1H-imidazol-1-yl)propan-2-ylcarbamate
CID 58488254
{2-[1-(2-Fluoroethyl)-1H-imidazol-4-yl]-ethyl}-carbamic Acid Tert-Butyl Ester
CID 59383118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate (CID 114703195) is tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cncn1CC(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is DCSAOBRUWIFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-8(17-10(19)20-11(2,3)4)9-5-16-7-18(9)6-12(13,14)15/h5,7-8H,6H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 293.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114703195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).