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

C11H17F2NO2 — CID 88892225

IUPAC2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C11H17F2NO2/c1-7-4-8-2-3-9(5-7)14(8)11(15)16-6-10(12)13/h7-10H,2-6H2,1H3
InChIKeyFNXCZYOTUYFFIY-UHFFFAOYSA-N
MW233.26 g/mol
LogP2.65
Rot. Bonds2

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

2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 88892225) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID88892225
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Name2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C11H17F2NO2/c1-7-4-8-2-3-9(5-7)14(8)11(15)16-6-10(12)13/h7-10H,2-6H2,1H3
InChIKeyFNXCZYOTUYFFIY-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 52.65
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-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 88892225) is 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1CC2CCC(C1)N2C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FNXCZYOTUYFFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-7-4-8-2-3-9(5-7)14(8)11(15)16-6-10(12)13/h7-10H,2-6H2,1H3.
What are the key properties of 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 233.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 88892225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).