tert-butyl 4-(difluoromethyl)azepane-1-carboxylate

C12H21F2NO2 — CID 164674420

IUPACtert-butyl 4-(difluoromethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(F)F)CC1
InChIInChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-7-4-5-9(6-8-15)10(13)14/h9-10H,4-8H2,1-3H3
InChIKeyOXJAWLSHLSXTEM-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 4-(difluoromethyl)azepane-1-carboxylate

tert-butyl 4-(difluoromethyl)azepane-1-carboxylate (PubChem CID 164674420) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is tert-butyl 4-(difluoromethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(difluoromethyl)azepane-1-carboxylate
PubChem CID164674420
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 4-(difluoromethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(F)F)CC1
InChIInChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-7-4-5-9(6-8-15)10(13)14/h9-10H,4-8H2,1-3H3
InChIKeyOXJAWLSHLSXTEM-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(difluoromethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(difluoromethyl)azepane-1-carboxylate (CID 164674420) is tert-butyl 4-(difluoromethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(difluoromethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(difluoromethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(F)F)CC1.
What is the InChIKey of tert-butyl 4-(difluoromethyl)azepane-1-carboxylate?
The InChIKey is OXJAWLSHLSXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-12(2,3)17-11(16)15-7-4-5-9(6-8-15)10(13)14/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(difluoromethyl)azepane-1-carboxylate?
tert-butyl 4-(difluoromethyl)azepane-1-carboxylate has a molecular weight of 249.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(difluoromethyl)azepane-1-carboxylate is sourced from PubChem (CID 164674420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).