3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione

C11H9ClFN3O2 — CID 88577317

IUPAC3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione
SMILESNc1c(Nc2cc(CNCl)ccc2F)c(=O)c1=O
InChIInChI=1S/C11H9ClFN3O2/c12-15-4-5-1-2-6(13)7(3-5)16-9-8(14)10(17)11(9)18/h1-3,15-16H,4,14H2
InChIKeyDBSFFYUKCJKYIZ-UHFFFAOYSA-N
MW269.66 g/mol
LogP0.99
Rot. Bonds4

About 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione

3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione (PubChem CID 88577317) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione
PubChem CID88577317
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione
SMILESNc1c(Nc2cc(CNCl)ccc2F)c(=O)c1=O
InChIInChI=1S/C11H9ClFN3O2/c12-15-4-5-1-2-6(13)7(3-5)16-9-8(14)10(17)11(9)18/h1-3,15-16H,4,14H2
InChIKeyDBSFFYUKCJKYIZ-UHFFFAOYSA-N
XLogP0.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 159644993
N-[5-[(chloroamino)methyl]-2-fluorophenyl]methanesulfonamide
CID 88577306
3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 143345674
5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91421396
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
4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
CID 91450039
4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid
CID 91337161
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
3-amino-4-[5-(aminomethyl)-2-fluoroanilino]cyclobut-3-ene-1,2-dione;2-hydroxy-7-[(4-methoxycarbonylphenyl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 161197956
N-chloro-1-(4-fluoro-3-piperidin-4-ylphenyl)methanamine
CID 88940791
(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90912494

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione (CID 88577317) is 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione is Nc1c(Nc2cc(CNCl)ccc2F)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione?
The InChIKey is DBSFFYUKCJKYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c12-15-4-5-1-2-6(13)7(3-5)16-9-8(14)10(17)11(9)18/h1-3,15-16H,4,14H2.
What are the key properties of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione?
3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione has a molecular weight of 269.66 g/mol, XLogP of 0.99, 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-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88577317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).