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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Related Compounds

3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 59298372
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride
CID 162334292
2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91407126
3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
CID 161000358
7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-3-hydroxy-5-N-oxoimidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 143345298
4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 91455833
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-methylpentan-1-amine
CID 107454220
4-[(1R)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 91258355
4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane
CID 143272854
1-[4-fluoro-3-[(4-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107457393
1-[3-[(3,4-difluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457584
1-(3,4-diethylphenyl)-N-methylmethanamine
CID 115482275

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).