2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione

C18H12F2N2O2 — CID 122225607

IUPAC2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(F)=C(Nc2ccccc2)C(=O)C(F)=C1Nc1ccccc1
InChIInChI=1S/C18H12F2N2O2/c19-13-15(21-11-7-3-1-4-8-11)17(23)14(20)16(18(13)24)22-12-9-5-2-6-10-12/h1-10,21-22H
InChIKeyPMSHLOQNXRXAGK-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.72
Rot. Bonds4

About 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione

2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione (PubChem CID 122225607) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione
PubChem CID122225607
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(F)=C(Nc2ccccc2)C(=O)C(F)=C1Nc1ccccc1
InChIInChI=1S/C18H12F2N2O2/c19-13-15(21-11-7-3-1-4-8-11)17(23)14(20)16(18(13)24)22-12-9-5-2-6-10-12/h1-10,21-22H
InChIKeyPMSHLOQNXRXAGK-UHFFFAOYSA-N
XLogP3.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium
CID 132604500
N-phenylaniline;sulfuric acid
CID 11486
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
azane;N-phenylaniline
CID 67074378
dibismuth;N-phenylaniline;trisulfate
CID 174856272
hydrazine;N-phenylaniline
CID 159755629
2,6-difluoro-N-phenylaniline
CID 13387559
(fluorosulfonylsulfonylamino)benzene
CID 18785310
3-fluoro-N-phenylaniline
CID 2774466
N-(3-anilino-1,4-dioxonaphthalen-2-yl)acetamide
CID 10662413
1,1-difluoroethene;N-phenylaniline
CID 175173437

Frequently Asked Questions

What is the IUPAC name of 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione (CID 122225607) is 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione is O=C1C(F)=C(Nc2ccccc2)C(=O)C(F)=C1Nc1ccccc1.
What is the InChIKey of 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is PMSHLOQNXRXAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c19-13-15(21-11-7-3-1-4-8-11)17(23)14(20)16(18(13)24)22-12-9-5-2-6-10-12/h1-10,21-22H.
What are the key properties of 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione?
2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 326.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122225607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).