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

C11H16F3N3O2 — CID 114703197

IUPACtert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)16-5-8-4-15-7-17(8)6-11(12,13)14/h4,7H,5-6H2,1-3H3,(H,16,18)
InChIKeySJJCHHKUWHUCGD-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.47
Rot. Bonds3

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

tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114703197) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
PubChem CID114703197
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nametert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)16-5-8-4-15-7-17(8)6-11(12,13)14/h4,7H,5-6H2,1-3H3,(H,16,18)
InChIKeySJJCHHKUWHUCGD-UHFFFAOYSA-N
XLogP2.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
CID 178144000
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate (CID 114703197) is tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1CC(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is SJJCHHKUWHUCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-10(2,3)19-9(18)16-5-8-4-15-7-17(8)6-11(12,13)14/h4,7H,5-6H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 279.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114703197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).