tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate

C13H21F2N3O2 — CID 114706880

IUPACtert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cncn1CC(F)F
InChIInChI=1S/C13H21F2N3O2/c1-12(2,3)20-11(19)17-13(4,5)9-6-16-8-18(9)7-10(14)15/h6,8,10H,7H2,1-5H3,(H,17,19)
InChIKeyXSTYWAVYTNJYMB-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.91
Rot. Bonds4

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

tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate (PubChem CID 114706880) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
PubChem CID114706880
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Nametert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cncn1CC(F)F
InChIInChI=1S/C13H21F2N3O2/c1-12(2,3)20-11(19)17-13(4,5)9-6-16-8-18(9)7-10(14)15/h6,8,10H,7H2,1-5H3,(H,17,19)
InChIKeyXSTYWAVYTNJYMB-UHFFFAOYSA-N
XLogP2.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate
CID 114702676
tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
CID 114703715
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
CID 18433510
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate (CID 114706880) is tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cncn1CC(F)F.
What is the InChIKey of tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate?
The InChIKey is XSTYWAVYTNJYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-12(2,3)20-11(19)17-13(4,5)9-6-16-8-18(9)7-10(14)15/h6,8,10H,7H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 2.91, 4 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-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 114706880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).