4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

C23H26Cl2FNO — CID 45263203

IUPAC4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1C2CCC1CC(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFNO.ClH/c24-19-7-3-16(4-8-19)18-14-21-11-12-22(15-18)26(21)13-1-2-23(27)17-5-9-20(25)10-6-17;/h3-10,18,21-22H,1-2,11-15H2;1H
InChIKeyDDAJLSNWYGLLBX-UHFFFAOYSA-N
MW422.37 g/mol
LogP6.27
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 45263203) has the molecular formula C23H26Cl2FNO and a molecular weight of 422.37 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID45263203
Molecular FormulaC23H26Cl2FNO
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Name4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1C2CCC1CC(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFNO.ClH/c24-19-7-3-16(4-8-19)18-14-21-11-12-22(15-18)26(21)13-1-2-23(27)17-5-9-20(25)10-6-17;/h3-10,18,21-22H,1-2,11-15H2;1H
InChIKeyDDAJLSNWYGLLBX-UHFFFAOYSA-N
XLogP6.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 45263203) is 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is Cl.O=C(CCCN1C2CCC1CC(c1ccc(Cl)cc1)C2)c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is DDAJLSNWYGLLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO.ClH/c24-19-7-3-16(4-8-19)18-14-21-11-12-22(15-18)26(21)13-1-2-23(27)17-5-9-20(25)10-6-17;/h3-10,18,21-22H,1-2,11-15H2;1H.
What are the key properties of 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 422.37 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 45263203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).