tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate

C15H26F2N4O2 — CID 107257500

IUPACtert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate
SMILESCCCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26F2N4O2/c1-5-6-21-11-19-8-12(21)7-18-9-15(16,17)10-20-13(22)23-14(2,3)4/h8,11,18H,5-7,9-10H2,1-4H3,(H,20,22)
InChIKeyBBEKAIRXYPELTQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate (PubChem CID 107257500) has the molecular formula C15H26F2N4O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate
PubChem CID107257500
Molecular FormulaC15H26F2N4O2
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate
SMILESCCCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26F2N4O2/c1-5-6-21-11-19-8-12(21)7-18-9-15(16,17)10-20-13(22)23-14(2,3)4/h8,11,18H,5-7,9-10H2,1-4H3,(H,20,22)
InChIKeyBBEKAIRXYPELTQ-UHFFFAOYSA-N
XLogP2.54
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate (CID 107257500) is tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate is CCCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is BBEKAIRXYPELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N4O2/c1-5-6-21-11-19-8-12(21)7-18-9-15(16,17)10-20-13(22)23-14(2,3)4/h8,11,18H,5-7,9-10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(3-propylimidazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 107257500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).