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

C12H18F3N3O2 — CID 114705881

IUPACtert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)17-7-9-6-16-8-18(9)5-4-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,17,19)
InChIKeyUZSSFUIWWWQFNL-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.86
Rot. Bonds4

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

tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114705881) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate
PubChem CID114705881
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)17-7-9-6-16-8-18(9)5-4-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,17,19)
InChIKeyUZSSFUIWWWQFNL-UHFFFAOYSA-N
XLogP2.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate (CID 114705881) is tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1CCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is UZSSFUIWWWQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)17-7-9-6-16-8-18(9)5-4-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 293.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114705881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).