1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione

C23H28F2N2O2 — CID 68636214

IUPAC1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione
SMILESCNC(CCCCCC(NC)C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H28F2N2O2/c1-26-20(22(28)16-8-12-18(24)13-9-16)6-4-3-5-7-21(27-2)23(29)17-10-14-19(25)15-11-17/h8-15,20-21,26-27H,3-7H2,1-2H3
InChIKeyXAQSZSKCNLQHOM-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.16
Rot. Bonds12

About 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione

1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione (PubChem CID 68636214) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione.

Molecular Properties

Compound Name1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione
PubChem CID68636214
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione
SMILESCNC(CCCCCC(NC)C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H28F2N2O2/c1-26-20(22(28)16-8-12-18(24)13-9-16)6-4-3-5-7-21(27-2)23(29)17-10-14-19(25)15-11-17/h8-15,20-21,26-27H,3-7H2,1-2H3
InChIKeyXAQSZSKCNLQHOM-UHFFFAOYSA-N
XLogP4.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione 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 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione?
The IUPAC name of 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione (CID 68636214) is 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione.
What is the SMILES notation for 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione?
The canonical SMILES for 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione is CNC(CCCCCC(NC)C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione?
The InChIKey is XAQSZSKCNLQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-26-20(22(28)16-8-12-18(24)13-9-16)6-4-3-5-7-21(27-2)23(29)17-10-14-19(25)15-11-17/h8-15,20-21,26-27H,3-7H2,1-2H3.
What are the key properties of 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione?
1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione has a molecular weight of 402.49 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(4-fluorophenyl)-2,8-bis(methylamino)nonane-1,9-dione is sourced from PubChem (CID 68636214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).