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

C15H27F2N — CID 166767260

IUPAC(3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)[C@@H]1C[C@@]2(C(F)CF)CC2N1C(C)(C)C
InChIInChI=1S/C15H27F2N/c1-13(2,3)11-7-15(10(17)9-16)8-12(15)18(11)14(4,5)6/h10-12H,7-9H2,1-6H3/t10?,11-,12?,15-/m0/s1
InChIKeyAYWPVFXCTJEWFN-ZCUCKVSOSA-N
MW259.38 g/mol
LogP3.97
Rot. Bonds2

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

(3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane (PubChem CID 166767260) has the molecular formula C15H27F2N and a molecular weight of 259.38 g/mol. Its IUPAC name is (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane
PubChem CID166767260
Molecular FormulaC15H27F2N
Molecular Weight259.38 g/mol
Exact Mass259.21
IUPAC Name(3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)[C@@H]1C[C@@]2(C(F)CF)CC2N1C(C)(C)C
InChIInChI=1S/C15H27F2N/c1-13(2,3)11-7-15(10(17)9-16)8-12(15)18(11)14(4,5)6/h10-12H,7-9H2,1-6H3/t10?,11-,12?,15-/m0/s1
InChIKeyAYWPVFXCTJEWFN-ZCUCKVSOSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane (CID 166767260) is (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane is CC(C)(C)[C@@H]1C[C@@]2(C(F)CF)CC2N1C(C)(C)C.
What is the InChIKey of (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane?
The InChIKey is AYWPVFXCTJEWFN-ZCUCKVSOSA-N. The full InChI is InChI=1S/C15H27F2N/c1-13(2,3)11-7-15(10(17)9-16)8-12(15)18(11)14(4,5)6/h10-12H,7-9H2,1-6H3/t10?,11-,12?,15-/m0/s1.
What are the key properties of (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane?
(3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane has a molecular weight of 259.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2,3-ditert-butyl-5-(1,2-difluoroethyl)-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166767260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).