(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane

C8H13F2NO — CID 167162281

IUPAC(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCOC[C@@H]1C2C(CN1C)C2(F)F
InChIInChI=1S/C8H13F2NO/c1-11-3-5-7(8(5,9)10)6(11)4-12-2/h5-7H,3-4H2,1-2H3/t5?,6-,7?/m1/s1
InChIKeyVKWMPGBLRWIKIN-YURFNIAASA-N
MW177.19 g/mol
LogP0.83
Rot. Bonds2

About (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane

(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 167162281) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID167162281
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCOC[C@@H]1C2C(CN1C)C2(F)F
InChIInChI=1S/C8H13F2NO/c1-11-3-5-7(8(5,9)10)6(11)4-12-2/h5-7H,3-4H2,1-2H3/t5?,6-,7?/m1/s1
InChIKeyVKWMPGBLRWIKIN-YURFNIAASA-N
XLogP0.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane (CID 167162281) is (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane is COC[C@@H]1C2C(CN1C)C2(F)F.
What is the InChIKey of (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VKWMPGBLRWIKIN-YURFNIAASA-N. The full InChI is InChI=1S/C8H13F2NO/c1-11-3-5-7(8(5,9)10)6(11)4-12-2/h5-7H,3-4H2,1-2H3/t5?,6-,7?/m1/s1.
What are the key properties of (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
(2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 177.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,6-difluoro-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167162281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).