2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione

C20H16F2N2O2 — CID 118713171

IUPAC2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCc2ccc(F)cc2)C(=O)C=C1NCc1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O2/c21-15-5-1-13(2-6-15)11-23-17-9-20(26)18(10-19(17)25)24-12-14-3-7-16(22)8-4-14/h1-10,23-24H,11-12H2
InChIKeyAGBFRMUIFCHMCX-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.76
Rot. Bonds6

About 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 118713171) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID118713171
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCc2ccc(F)cc2)C(=O)C=C1NCc1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O2/c21-15-5-1-13(2-6-15)11-23-17-9-20(26)18(10-19(17)25)24-12-14-3-7-16(22)8-4-14/h1-10,23-24H,11-12H2
InChIKeyAGBFRMUIFCHMCX-UHFFFAOYSA-N
XLogP2.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione (CID 118713171) is 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is O=C1C=C(NCc2ccc(F)cc2)C(=O)C=C1NCc1ccc(F)cc1.
What is the InChIKey of 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AGBFRMUIFCHMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c21-15-5-1-13(2-6-15)11-23-17-9-20(26)18(10-19(17)25)24-12-14-3-7-16(22)8-4-14/h1-10,23-24H,11-12H2.
What are the key properties of 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 354.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118713171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).