6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane

C22H25F2N — CID 22405837

IUPAC6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc(CCCCN2CC3CC(c4ccc(F)cc4)C3C2)cc1
InChIInChI=1S/C22H25F2N/c23-19-8-4-16(5-9-19)3-1-2-12-25-14-18-13-21(22(18)15-25)17-6-10-20(24)11-7-17/h4-11,18,21-22H,1-3,12-15H2
InChIKeySRNKFYANKFNAJW-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.02
Rot. Bonds6

About 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane

6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane (PubChem CID 22405837) has the molecular formula C22H25F2N and a molecular weight of 341.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane
PubChem CID22405837
Molecular FormulaC22H25F2N
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc(CCCCN2CC3CC(c4ccc(F)cc4)C3C2)cc1
InChIInChI=1S/C22H25F2N/c23-19-8-4-16(5-9-19)3-1-2-12-25-14-18-13-21(22(18)15-25)17-6-10-20(24)11-7-17/h4-11,18,21-22H,1-3,12-15H2
InChIKeySRNKFYANKFNAJW-UHFFFAOYSA-N
XLogP5.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane (CID 22405837) is 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane is Fc1ccc(CCCCN2CC3CC(c4ccc(F)cc4)C3C2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane?
The InChIKey is SRNKFYANKFNAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N/c23-19-8-4-16(5-9-19)3-1-2-12-25-14-18-13-21(22(18)15-25)17-6-10-20(24)11-7-17/h4-11,18,21-22H,1-3,12-15H2.
What are the key properties of 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane?
6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane has a molecular weight of 341.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 22405837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).