3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione

C11H8FNO3 — CID 20950464

IUPAC3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C11H8FNO3/c12-7-3-1-6(2-4-7)5-13-8-9(14)11(16)10(8)15/h1-4,13-14H,5H2
InChIKeyZPCIIBXDNCHQAO-UHFFFAOYSA-N
MW221.19 g/mol
LogP0.74
Rot. Bonds3

About 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 20950464) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID20950464
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C11H8FNO3/c12-7-3-1-6(2-4-7)5-13-8-9(14)11(16)10(8)15/h1-4,13-14H,5H2
InChIKeyZPCIIBXDNCHQAO-UHFFFAOYSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 20950464) is 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione is O=c1c(O)c(NCc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is ZPCIIBXDNCHQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c12-7-3-1-6(2-4-7)5-13-8-9(14)11(16)10(8)15/h1-4,13-14H,5H2.
What are the key properties of 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 221.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).