(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C13H15F2N — CID 154558007

IUPAC(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)(F)c1ccc([C@@]23CNC[C@@H]2C3)cc1
InChIInChI=1S/C13H15F2N/c1-12(14,15)9-2-4-10(5-3-9)13-6-11(13)7-16-8-13/h2-5,11,16H,6-8H2,1H3/t11-,13+/m0/s1
InChIKeyHGHLXDCVUIEOCS-WCQYABFASA-N
MW223.27 g/mol
LogP2.66
Rot. Bonds2

About (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 154558007) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID154558007
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)(F)c1ccc([C@@]23CNC[C@@H]2C3)cc1
InChIInChI=1S/C13H15F2N/c1-12(14,15)9-2-4-10(5-3-9)13-6-11(13)7-16-8-13/h2-5,11,16H,6-8H2,1H3/t11-,13+/m0/s1
InChIKeyHGHLXDCVUIEOCS-WCQYABFASA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 154558007) is (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane is CC(F)(F)c1ccc([C@@]23CNC[C@@H]2C3)cc1.
What is the InChIKey of (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is HGHLXDCVUIEOCS-WCQYABFASA-N. The full InChI is InChI=1S/C13H15F2N/c1-12(14,15)9-2-4-10(5-3-9)13-6-11(13)7-16-8-13/h2-5,11,16H,6-8H2,1H3/t11-,13+/m0/s1.
What are the key properties of (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 223.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[4-(1,1-difluoroethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 154558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).