4,5-dianilino-3,6-difluorophthalic acid

C20H14F2N2O4 — CID 139627144

IUPAC4,5-dianilino-3,6-difluorophthalic acid
SMILESO=C(O)c1c(F)c(Nc2ccccc2)c(Nc2ccccc2)c(F)c1C(=O)O
InChIInChI=1S/C20H14F2N2O4/c21-15-13(19(25)26)14(20(27)28)16(22)18(24-12-9-5-2-6-10-12)17(15)23-11-7-3-1-4-8-11/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKeyOPDANVWICVEAQC-UHFFFAOYSA-N
MW384.34 g/mol
LogP4.85
Rot. Bonds6

About 4,5-dianilino-3,6-difluorophthalic acid

4,5-dianilino-3,6-difluorophthalic acid (PubChem CID 139627144) has the molecular formula C20H14F2N2O4 and a molecular weight of 384.34 g/mol. Its IUPAC name is 4,5-dianilino-3,6-difluorophthalic acid.

Molecular Properties

Compound Name4,5-dianilino-3,6-difluorophthalic acid
PubChem CID139627144
Molecular FormulaC20H14F2N2O4
Molecular Weight384.34 g/mol
Exact Mass384.09
IUPAC Name4,5-dianilino-3,6-difluorophthalic acid
SMILESO=C(O)c1c(F)c(Nc2ccccc2)c(Nc2ccccc2)c(F)c1C(=O)O
InChIInChI=1S/C20H14F2N2O4/c21-15-13(19(25)26)14(20(27)28)16(22)18(24-12-9-5-2-6-10-12)17(15)23-11-7-3-1-4-8-11/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKeyOPDANVWICVEAQC-UHFFFAOYSA-N
XLogP4.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dianilino-3,6-difluorophthalic acid?
The IUPAC name of 4,5-dianilino-3,6-difluorophthalic acid (CID 139627144) is 4,5-dianilino-3,6-difluorophthalic acid.
What is the SMILES notation for 4,5-dianilino-3,6-difluorophthalic acid?
The canonical SMILES for 4,5-dianilino-3,6-difluorophthalic acid is O=C(O)c1c(F)c(Nc2ccccc2)c(Nc2ccccc2)c(F)c1C(=O)O.
What is the InChIKey of 4,5-dianilino-3,6-difluorophthalic acid?
The InChIKey is OPDANVWICVEAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4/c21-15-13(19(25)26)14(20(27)28)16(22)18(24-12-9-5-2-6-10-12)17(15)23-11-7-3-1-4-8-11/h1-10,23-24H,(H,25,26)(H,27,28).
What are the key properties of 4,5-dianilino-3,6-difluorophthalic acid?
4,5-dianilino-3,6-difluorophthalic acid has a molecular weight of 384.34 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dianilino-3,6-difluorophthalic acid is sourced from PubChem (CID 139627144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).