1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione

C22H19FN2O2 — CID 138969456

IUPAC1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione
SMILESNc1ccccc1C(=O)CC(C(=O)c1ccccc1N)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2/c23-15-11-9-14(10-12-15)18(22(27)17-6-2-4-8-20(17)25)13-21(26)16-5-1-3-7-19(16)24/h1-12,18H,13,24-25H2
InChIKeyVWJRCWGTYKEYFA-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.23
Rot. Bonds6

About 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione

1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione (PubChem CID 138969456) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione
PubChem CID138969456
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione
SMILESNc1ccccc1C(=O)CC(C(=O)c1ccccc1N)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2/c23-15-11-9-14(10-12-15)18(22(27)17-6-2-4-8-20(17)25)13-21(26)16-5-1-3-7-19(16)24/h1-12,18H,13,24-25H2
InChIKeyVWJRCWGTYKEYFA-UHFFFAOYSA-N
XLogP4.23
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione (CID 138969456) is 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione is Nc1ccccc1C(=O)CC(C(=O)c1ccccc1N)c1ccc(F)cc1.
What is the InChIKey of 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is VWJRCWGTYKEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c23-15-11-9-14(10-12-15)18(22(27)17-6-2-4-8-20(17)25)13-21(26)16-5-1-3-7-19(16)24/h1-12,18H,13,24-25H2.
What are the key properties of 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione?
1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 362.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-aminophenyl)-2-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 138969456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).