(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde

C6H7F2NO — CID 89128785

IUPAC(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESO=C[C@H]1NC[C@H]2[C@@H]1C2(F)F
InChIInChI=1S/C6H7F2NO/c7-6(8)3-1-9-4(2-10)5(3)6/h2-5,9H,1H2/t3-,4+,5-/m0/s1
InChIKeyQLFOCRHMXSWDLE-LMVFSUKVSA-N
MW147.12 g/mol
LogP0.04
Rot. Bonds1

About (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde

(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (PubChem CID 89128785) has the molecular formula C6H7F2NO and a molecular weight of 147.12 g/mol. Its IUPAC name is (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
PubChem CID89128785
Molecular FormulaC6H7F2NO
Molecular Weight147.12 g/mol
Exact Mass147.05
IUPAC Name(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESO=C[C@H]1NC[C@H]2[C@@H]1C2(F)F
InChIInChI=1S/C6H7F2NO/c7-6(8)3-1-9-4(2-10)5(3)6/h2-5,9H,1H2/t3-,4+,5-/m0/s1
InChIKeyQLFOCRHMXSWDLE-LMVFSUKVSA-N
XLogP0.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.12
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The IUPAC name of (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde (CID 89128785) is (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde.
What is the SMILES notation for (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The canonical SMILES for (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is O=C[C@H]1NC[C@H]2[C@@H]1C2(F)F.
What is the InChIKey of (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The InChIKey is QLFOCRHMXSWDLE-LMVFSUKVSA-N. The full InChI is InChI=1S/C6H7F2NO/c7-6(8)3-1-9-4(2-10)5(3)6/h2-5,9H,1H2/t3-,4+,5-/m0/s1.
What are the key properties of (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde?
(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde has a molecular weight of 147.12 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde is sourced from PubChem (CID 89128785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).