tert-butyl 3,3-difluoroazepane-1-carboxylate

C11H19F2NO2 — CID 67979523

IUPACtert-butyl 3,3-difluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-7-5-4-6-11(12,13)8-14/h4-8H2,1-3H3
InChIKeyLUXPQYYDAHOHOY-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 3,3-difluoroazepane-1-carboxylate

tert-butyl 3,3-difluoroazepane-1-carboxylate (PubChem CID 67979523) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is tert-butyl 3,3-difluoroazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoroazepane-1-carboxylate
PubChem CID67979523
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nametert-butyl 3,3-difluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-7-5-4-6-11(12,13)8-14/h4-8H2,1-3H3
InChIKeyLUXPQYYDAHOHOY-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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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
CID 138987888
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
CID 143752106
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (6R)-1-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 97305293
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 6-methyl-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 167717811
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoroazepane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoroazepane-1-carboxylate (CID 67979523) is tert-butyl 3,3-difluoroazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoroazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoroazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoroazepane-1-carboxylate?
The InChIKey is LUXPQYYDAHOHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(2,3)16-9(15)14-7-5-4-6-11(12,13)8-14/h4-8H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoroazepane-1-carboxylate?
tert-butyl 3,3-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 3,3-difluoroazepane-1-carboxylate is sourced from PubChem (CID 67979523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).