N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine

C13H25FN2 — CID 156566674

IUPACN-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine
SMILESC[C@@H]1C[C@@]2(CNCCF)CC2N1C(C)(C)C
InChIInChI=1S/C13H25FN2/c1-10-7-13(9-15-6-5-14)8-11(13)16(10)12(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11?,13+/m1/s1
InChIKeyWTUUOCAUGVPVGZ-XEEJXUNPSA-N
MW228.35 g/mol
LogP2.20
Rot. Bonds4

About N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine

N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine (PubChem CID 156566674) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine.

Molecular Properties

Compound NameN-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine
PubChem CID156566674
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC NameN-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine
SMILESC[C@@H]1C[C@@]2(CNCCF)CC2N1C(C)(C)C
InChIInChI=1S/C13H25FN2/c1-10-7-13(9-15-6-5-14)8-11(13)16(10)12(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11?,13+/m1/s1
InChIKeyWTUUOCAUGVPVGZ-XEEJXUNPSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine?
The IUPAC name of N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine (CID 156566674) is N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine.
What is the SMILES notation for N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine?
The canonical SMILES for N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine is C[C@@H]1C[C@@]2(CNCCF)CC2N1C(C)(C)C.
What is the InChIKey of N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine?
The InChIKey is WTUUOCAUGVPVGZ-XEEJXUNPSA-N. The full InChI is InChI=1S/C13H25FN2/c1-10-7-13(9-15-6-5-14)8-11(13)16(10)12(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11?,13+/m1/s1.
What are the key properties of N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine?
N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine has a molecular weight of 228.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2-fluoroethanamine is sourced from PubChem (CID 156566674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).