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

C15H26F2N4O2 — CID 107257539

IUPACtert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate
SMILESCC(C)n1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26F2N4O2/c1-11(2)21-10-19-7-12(21)6-18-8-15(16,17)9-20-13(22)23-14(3,4)5/h7,10-11,18H,6,8-9H2,1-5H3,(H,20,22)
InChIKeyUMFQIXPRGXKUSO-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.71
Rot. Bonds7

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

tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate (PubChem CID 107257539) 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-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate
PubChem CID107257539
Molecular FormulaC15H26F2N4O2
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate
SMILESCC(C)n1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26F2N4O2/c1-11(2)21-10-19-7-12(21)6-18-8-15(16,17)9-20-13(22)23-14(3,4)5/h7,10-11,18H,6,8-9H2,1-5H3,(H,20,22)
InChIKeyUMFQIXPRGXKUSO-UHFFFAOYSA-N
XLogP2.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.71
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-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate (CID 107257539) is tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate is CC(C)n1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is UMFQIXPRGXKUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N4O2/c1-11(2)21-10-19-7-12(21)6-18-8-15(16,17)9-20-13(22)23-14(3,4)5/h7,10-11,18H,6,8-9H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.71, 7 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-propan-2-ylimidazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 107257539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).