3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione

C13H14FN3O2 — CID 143345674

IUPAC3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCNCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C13H14FN3O2/c1-16-5-7-2-3-9(14)8(4-7)6-17-11-10(15)12(18)13(11)19/h2-4,16-17H,5-6,15H2,1H3
InChIKeyUPSUMPMTYHZRHF-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.34
Rot. Bonds5

About 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 143345674) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID143345674
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCNCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C13H14FN3O2/c1-16-5-7-2-3-9(14)8(4-7)6-17-11-10(15)12(18)13(11)19/h2-4,16-17H,5-6,15H2,1H3
InChIKeyUPSUMPMTYHZRHF-UHFFFAOYSA-N
XLogP0.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione (CID 143345674) is 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is CNCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1.
What is the InChIKey of 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is UPSUMPMTYHZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-16-5-7-2-3-9(14)8(4-7)6-17-11-10(15)12(18)13(11)19/h2-4,16-17H,5-6,15H2,1H3.
What are the key properties of 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 263.27 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143345674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).