tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate

C12H22F2N2O2 — CID 138987888

IUPACtert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNCC(F)(F)C1
InChIInChI=1S/C12H22F2N2O2/c1-11(2,3)18-10(17)16-7-5-4-6-15-8-12(13,14)9-16/h15H,4-9H2,1-3H3
InChIKeyITRIBVSQLQJTDR-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.24
Rot. Bonds

About tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate

tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate (PubChem CID 138987888) has the molecular formula C12H22F2N2O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
PubChem CID138987888
Molecular FormulaC12H22F2N2O2
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNCC(F)(F)C1
InChIInChI=1S/C12H22F2N2O2/c1-11(2,3)18-10(17)16-7-5-4-6-15-8-12(13,14)9-16/h15H,4-9H2,1-3H3
InChIKeyITRIBVSQLQJTDR-UHFFFAOYSA-N
XLogP2.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate (CID 138987888) is tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCNCC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate?
The InChIKey is ITRIBVSQLQJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2/c1-11(2,3)18-10(17)16-7-5-4-6-15-8-12(13,14)9-16/h15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate?
tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate is sourced from PubChem (CID 138987888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).