tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate

C11H17F2N3O2 — CID 167789187

IUPACtert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)Cn1ccnc1
InChIInChI=1S/C11H17F2N3O2/c1-10(2,3)18-9(17)15-6-11(12,13)7-16-5-4-14-8-16/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyLFJDKGIIHGVMPG-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.04
Rot. Bonds4

About tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate

tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate (PubChem CID 167789187) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate
PubChem CID167789187
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nametert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)Cn1ccnc1
InChIInChI=1S/C11H17F2N3O2/c1-10(2,3)18-9(17)15-6-11(12,13)7-16-5-4-14-8-16/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyLFJDKGIIHGVMPG-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate (CID 167789187) is tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate is CC(C)(C)OC(=O)NCC(F)(F)Cn1ccnc1.
What is the InChIKey of tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate?
The InChIKey is LFJDKGIIHGVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-10(2,3)18-9(17)15-6-11(12,13)7-16-5-4-14-8-16/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate?
tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate has a molecular weight of 261.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 167789187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).