About N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine
N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine (PubChem CID 167543388) has the molecular formula C26H55F3N2O4
and a molecular weight of 516.73 g/mol. Its IUPAC name is N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine.
Molecular Properties
| Compound Name | N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine |
|---|
| PubChem CID | 167543388 |
|---|
| Molecular Formula | C26H55F3N2O4 |
|---|
| Molecular Weight | 516.73 g/mol |
|---|
| Exact Mass | 516.41 |
|---|
| IUPAC Name | N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine |
|---|
| SMILES | CCCOCCOCC(F)(F)CCNC(C)(C)C.CCCOCCOCC(F)CCNC(C)(C)C |
|---|
| InChI | InChI=1S/C13H27F2NO2.C13H28FNO2/c1-5-8-17-9-10-18-11-13(14,15)6-7-16-12(2,3)4;1-5-8-16-9-10-17-11-12(14)6-7-15-13(2,3)4/h16H,5-11H2,1-4H3;12,15H,5-11H2,1-4H3 |
|---|
| InChIKey | BMEMTMLFMSSTLG-UHFFFAOYSA-N |
|---|
| XLogP | 5.39 |
|---|
| TPSA | 60.98 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 20 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 516.73 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine 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 N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine (CID 167543388) is N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine is CCCOCCOCC(F)(F)CCNC(C)(C)C.CCCOCCOCC(F)CCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
The InChIKey is BMEMTMLFMSSTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2NO2.C13H28FNO2/c1-5-8-17-9-10-18-11-13(14,15)6-7-16-12(2,3)4;1-5-8-16-9-10-17-11-12(14)6-7-15-13(2,3)4/h16H,5-11H2,1-4H3;12,15H,5-11H2,1-4H3.
What are the key properties of N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine has a molecular weight of 516.73 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine;N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine is sourced from PubChem (CID 167543388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).