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

C11H17F2N3O2 — CID 114706879

IUPACtert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CC(F)F
InChIInChI=1S/C11H17F2N3O2/c1-11(2,3)18-10(17)15-5-8-4-14-7-16(8)6-9(12)13/h4,7,9H,5-6H2,1-3H3,(H,15,17)
InChIKeyKBVFJVVBXSNSKL-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.17
Rot. Bonds4

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

tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114706879) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate
PubChem CID114706879
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nametert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CC(F)F
InChIInChI=1S/C11H17F2N3O2/c1-11(2,3)18-10(17)15-5-8-4-14-7-16(8)6-9(12)13/h4,7,9H,5-6H2,1-3H3,(H,15,17)
InChIKeyKBVFJVVBXSNSKL-UHFFFAOYSA-N
XLogP2.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.17
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-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate (CID 114706879) is tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1CC(F)F.
What is the InChIKey of tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is KBVFJVVBXSNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-11(2,3)18-10(17)15-5-8-4-14-7-16(8)6-9(12)13/h4,7,9H,5-6H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 261.27 g/mol, XLogP of 2.17, 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-(2,2-difluoroethyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114706879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).