3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine

C12H21FN2O — CID 138636391

IUPAC3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCNC1C2CN(CC3(F)CCOCC3)CC21
InChIInChI=1S/C12H21FN2O/c1-14-11-9-6-15(7-10(9)11)8-12(13)2-4-16-5-3-12/h9-11,14H,2-8H2,1H3
InChIKeyMMDSMZZXTWMDPC-UHFFFAOYSA-N
MW228.31 g/mol
LogP0.65
Rot. Bonds3

About 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine

3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 138636391) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID138636391
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCNC1C2CN(CC3(F)CCOCC3)CC21
InChIInChI=1S/C12H21FN2O/c1-14-11-9-6-15(7-10(9)11)8-12(13)2-4-16-5-3-12/h9-11,14H,2-8H2,1H3
InChIKeyMMDSMZZXTWMDPC-UHFFFAOYSA-N
XLogP0.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine (CID 138636391) is 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine is CNC1C2CN(CC3(F)CCOCC3)CC21.
What is the InChIKey of 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is MMDSMZZXTWMDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-14-11-9-6-15(7-10(9)11)8-12(13)2-4-16-5-3-12/h9-11,14H,2-8H2,1H3.
What are the key properties of 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine?
3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 228.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorooxan-4-yl)methyl]-N-methyl-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 138636391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).