3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione

C17H7F8N3O2 — CID 90392802

IUPAC3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(N3C(=O)C(N)=C(N)C3=O)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H7F8N3O2/c1-2-5(18)7(20)3(8(21)6(2)19)4-9(22)11(24)15(12(25)10(4)23)28-16(29)13(26)14(27)17(28)30/h26-27H2,1H3
InChIKeyJBLHNKCIWYVIEI-UHFFFAOYSA-N
MW437.25 g/mol
LogP2.78
Rot. Bonds2

About 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione

3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione (PubChem CID 90392802) has the molecular formula C17H7F8N3O2 and a molecular weight of 437.25 g/mol. Its IUPAC name is 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione
PubChem CID90392802
Molecular FormulaC17H7F8N3O2
Molecular Weight437.25 g/mol
Exact Mass437.04
IUPAC Name3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(N3C(=O)C(N)=C(N)C3=O)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H7F8N3O2/c1-2-5(18)7(20)3(8(21)6(2)19)4-9(22)11(24)15(12(25)10(4)23)28-16(29)13(26)14(27)17(28)30/h26-27H2,1H3
InChIKeyJBLHNKCIWYVIEI-UHFFFAOYSA-N
XLogP2.78
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione (CID 90392802) is 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione is Cc1c(F)c(F)c(-c2c(F)c(F)c(N3C(=O)C(N)=C(N)C3=O)c(F)c2F)c(F)c1F.
What is the InChIKey of 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione?
The InChIKey is JBLHNKCIWYVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F8N3O2/c1-2-5(18)7(20)3(8(21)6(2)19)4-9(22)11(24)15(12(25)10(4)23)28-16(29)13(26)14(27)17(28)30/h26-27H2,1H3.
What are the key properties of 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione?
3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione has a molecular weight of 437.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 90392802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).