3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride

C12H13ClFN3O2 — CID 162334292

IUPAC3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride
SMILESCl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C12H12FN3O2.ClH/c13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h1-3,16H,4-5,14-15H2;1H
InChIKeyKUWIKCYLIDHUFS-UHFFFAOYSA-N
MW285.71 g/mol
LogP0.50
Rot. Bonds4

About 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride

3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride (PubChem CID 162334292) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride.

Molecular Properties

Compound Name3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride
PubChem CID162334292
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC Name3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride
SMILESCl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1
InChIInChI=1S/C12H12FN3O2.ClH/c13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h1-3,16H,4-5,14-15H2;1H
InChIKeyKUWIKCYLIDHUFS-UHFFFAOYSA-N
XLogP0.50
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 50.50
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-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 143345674
2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene
CID 143342012
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
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
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
3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione
CID 88577317
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 162242906
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
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
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 159789981
5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
CID 136972869

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride?
The IUPAC name of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride (CID 162334292) is 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride.
What is the SMILES notation for 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride?
The canonical SMILES for 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride is Cl.NCc1ccc(F)c(CNc2c(N)c(=O)c2=O)c1.
What is the InChIKey of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride?
The InChIKey is KUWIKCYLIDHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2.ClH/c13-8-2-1-6(4-14)3-7(8)5-16-10-9(15)11(17)12(10)18;/h1-3,16H,4-5,14-15H2;1H.
What are the key properties of 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride?
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride has a molecular weight of 285.71 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride is sourced from PubChem (CID 162334292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).