(1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane

C14H26FN — CID 126627831

IUPAC(1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1[C@@H]2C[C@@H]2[C@H](CF)N1C(C)(C)C
InChIInChI=1S/C14H26FN/c1-13(2,3)12-10-7-9(10)11(8-15)16(12)14(4,5)6/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12?/m0/s1
InChIKeyADMJSYNAXIIOPV-PSIUFMSWSA-N
MW227.37 g/mol
LogP3.49
Rot. Bonds1

About (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane

(1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 126627831) has the molecular formula C14H26FN and a molecular weight of 227.37 g/mol. Its IUPAC name is (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID126627831
Molecular FormulaC14H26FN
Molecular Weight227.37 g/mol
Exact Mass227.20
IUPAC Name(1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1[C@@H]2C[C@@H]2[C@H](CF)N1C(C)(C)C
InChIInChI=1S/C14H26FN/c1-13(2,3)12-10-7-9(10)11(8-15)16(12)14(4,5)6/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12?/m0/s1
InChIKeyADMJSYNAXIIOPV-PSIUFMSWSA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane (CID 126627831) is (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1[C@@H]2C[C@@H]2[C@H](CF)N1C(C)(C)C.
What is the InChIKey of (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is ADMJSYNAXIIOPV-PSIUFMSWSA-N. The full InChI is InChI=1S/C14H26FN/c1-13(2,3)12-10-7-9(10)11(8-15)16(12)14(4,5)6/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane?
(1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 227.37 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2,3-ditert-butyl-4-(fluoromethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).