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

C13H22F2N4O2 — CID 104953994

IUPACtert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate
SMILESCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2N4O2/c1-12(2,3)21-11(20)18-8-13(14,15)7-16-5-10-6-17-9-19(10)4/h6,9,16H,5,7-8H2,1-4H3,(H,18,20)
InChIKeyPTIKDCXPMWYOCP-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.67
Rot. Bonds6

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

tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate (PubChem CID 104953994) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate
PubChem CID104953994
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate
SMILESCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2N4O2/c1-12(2,3)21-11(20)18-8-13(14,15)7-16-5-10-6-17-9-19(10)4/h6,9,16H,5,7-8H2,1-4H3,(H,18,20)
InChIKeyPTIKDCXPMWYOCP-UHFFFAOYSA-N
XLogP1.67
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.67
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-methylimidazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate (CID 104953994) is tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate is Cn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is PTIKDCXPMWYOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-12(2,3)21-11(20)18-8-13(14,15)7-16-5-10-6-17-9-19(10)4/h6,9,16H,5,7-8H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(3-methylimidazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 1.67, 6 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-methylimidazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104953994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).