1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane

C12H13ClFN — CID 143400600

IUPAC1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
SMILESFC1=C(Cl)C=C(C23CNCC2C3)C=CC1
InChIInChI=1S/C12H13ClFN/c13-10-4-8(2-1-3-11(10)14)12-5-9(12)6-15-7-12/h1-2,4,9,15H,3,5-7H2
InChIKeyFADDBQCLGXVKKL-UHFFFAOYSA-N
MW225.69 g/mol
LogP2.90
Rot. Bonds1

About 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane

1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 143400600) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID143400600
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
SMILESFC1=C(Cl)C=C(C23CNCC2C3)C=CC1
InChIInChI=1S/C12H13ClFN/c13-10-4-8(2-1-3-11(10)14)12-5-9(12)6-15-7-12/h1-2,4,9,15H,3,5-7H2
InChIKeyFADDBQCLGXVKKL-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane (CID 143400600) is 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane is FC1=C(Cl)C=C(C23CNCC2C3)C=CC1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is FADDBQCLGXVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c13-10-4-8(2-1-3-11(10)14)12-5-9(12)6-15-7-12/h1-2,4,9,15H,3,5-7H2.
What are the key properties of 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane?
1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 225.69 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143400600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).