tert-butyl 4,4-difluoroazepane-1-carboxylate

C11H19F2NO2 — CID 58110242

IUPACtert-butyl 4,4-difluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-7-4-5-11(12,13)6-8-14/h4-8H2,1-3H3
InChIKeyKKILZOHBVLKSSR-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 4,4-difluoroazepane-1-carboxylate

tert-butyl 4,4-difluoroazepane-1-carboxylate (PubChem CID 58110242) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is tert-butyl 4,4-difluoroazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoroazepane-1-carboxylate
PubChem CID58110242
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nametert-butyl 4,4-difluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-7-4-5-11(12,13)6-8-14/h4-8H2,1-3H3
InChIKeyKKILZOHBVLKSSR-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoroazepane-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoroazepane-1-carboxylate (CID 58110242) is tert-butyl 4,4-difluoroazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoroazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoroazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(F)CC1.
What is the InChIKey of tert-butyl 4,4-difluoroazepane-1-carboxylate?
The InChIKey is KKILZOHBVLKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-7-4-5-11(12,13)6-8-14/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoroazepane-1-carboxylate?
tert-butyl 4,4-difluoroazepane-1-carboxylate has a molecular weight of 235.27 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoroazepane-1-carboxylate is sourced from PubChem (CID 58110242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).