2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H19F2NO2 — CID 89006129

IUPAC2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C12H19F2NO2/c1-2-8-5-9-3-4-10(6-8)15(9)12(16)17-7-11(13)14/h8-11H,2-7H2,1H3
InChIKeyYLHADQKXLCJUPH-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.04
Rot. Bonds3

About 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 89006129) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID89006129
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C12H19F2NO2/c1-2-8-5-9-3-4-10(6-8)15(9)12(16)17-7-11(13)14/h8-11H,2-7H2,1H3
InChIKeyYLHADQKXLCJUPH-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707769
Tert-butyl 1',1'-difluoro-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707770
Tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707771
Tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707773
Trifluoromethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598940
2,2,2-Trifluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598944
2-Fluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598957
2,2-Difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598971
2-Fluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614164
Trifluoromethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614191
2,2-Difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614205
Tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67505881

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 89006129) is 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCC1CC2CCC(C1)N2C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YLHADQKXLCJUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-2-8-5-9-3-4-10(6-8)15(9)12(16)17-7-11(13)14/h8-11H,2-7H2,1H3.
What are the key properties of 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 89006129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).