(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H19Cl2FN2O — CID 75164100

IUPAC(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESNc1c(Cl)cc(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)cc1Cl
InChIInChI=1S/C20H19Cl2FN2O/c21-17-9-13(10-18(22)19(17)24)20(26)25-15-5-6-16(25)8-12(7-15)11-1-3-14(23)4-2-11/h1-4,9-10,12,15-16H,5-8,24H2
InChIKeyKFNFYTDVCZQSDG-UHFFFAOYSA-N
MW393.29 g/mol
LogP5.27
Rot. Bonds2

About (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 75164100) has the molecular formula C20H19Cl2FN2O and a molecular weight of 393.29 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID75164100
Molecular FormulaC20H19Cl2FN2O
Molecular Weight393.29 g/mol
Exact Mass392.09
IUPAC Name(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESNc1c(Cl)cc(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)cc1Cl
InChIInChI=1S/C20H19Cl2FN2O/c21-17-9-13(10-18(22)19(17)24)20(26)25-15-5-6-16(25)8-12(7-15)11-1-3-14(23)4-2-11/h1-4,9-10,12,15-16H,5-8,24H2
InChIKeyKFNFYTDVCZQSDG-UHFFFAOYSA-N
XLogP5.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 75164100) is (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Nc1c(Cl)cc(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)cc1Cl.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KFNFYTDVCZQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O/c21-17-9-13(10-18(22)19(17)24)20(26)25-15-5-6-16(25)8-12(7-15)11-1-3-14(23)4-2-11/h1-4,9-10,12,15-16H,5-8,24H2.
What are the key properties of (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 393.29 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 75164100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).