3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione

C13H12BrFN2O2 — CID 167979031

IUPAC3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Cc1cc(Br)ccc1F)Nc1c(N)c(=O)c1=O
InChIInChI=1S/C13H12BrFN2O2/c1-6(17-11-10(16)12(18)13(11)19)4-7-5-8(14)2-3-9(7)15/h2-3,5-6,17H,4,16H2,1H3
InChIKeyJSJGYTLLNZVXEN-UHFFFAOYSA-N
MW327.15 g/mol
LogP1.81
Rot. Bonds4

About 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione (PubChem CID 167979031) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione
PubChem CID167979031
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Cc1cc(Br)ccc1F)Nc1c(N)c(=O)c1=O
InChIInChI=1S/C13H12BrFN2O2/c1-6(17-11-10(16)12(18)13(11)19)4-7-5-8(14)2-3-9(7)15/h2-3,5-6,17H,4,16H2,1H3
InChIKeyJSJGYTLLNZVXEN-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 51.81
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-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione (CID 167979031) is 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione is CC(Cc1cc(Br)ccc1F)Nc1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is JSJGYTLLNZVXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-6(17-11-10(16)12(18)13(11)19)4-7-5-8(14)2-3-9(7)15/h2-3,5-6,17H,4,16H2,1H3.
What are the key properties of 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 327.15 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167979031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).