1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine

C13H18BrFN2O2S — CID 43648660

IUPAC1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2S/c1-17(10-4-5-20(18,19)8-10)13(7-16)11-3-2-9(14)6-12(11)15/h2-3,6,10,13H,4-5,7-8,16H2,1H3
InChIKeyAVGAUCSXTSQYNS-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.71
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine

1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine (PubChem CID 43648660) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
PubChem CID43648660
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
SMILESCN(C1CCS(=O)(=O)C1)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2O2S/c1-17(10-4-5-20(18,19)8-10)13(7-16)11-3-2-9(14)6-12(11)15/h2-3,6,10,13H,4-5,7-8,16H2,1H3
InChIKeyAVGAUCSXTSQYNS-UHFFFAOYSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine with MolForge

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545332
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43648677
N-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55161654
1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 62699057
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
1-(4-bromo-2-fluorophenyl)-N-cyclopropyl-N-propylethane-1,2-diamine
CID 43270201
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
N-cycloheptyl-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 43613899
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine (CID 43648660) is 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine is CN(C1CCS(=O)(=O)C1)C(CN)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
The InChIKey is AVGAUCSXTSQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-17(10-4-5-20(18,19)8-10)13(7-16)11-3-2-9(14)6-12(11)15/h2-3,6,10,13H,4-5,7-8,16H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine?
1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine has a molecular weight of 365.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 43648660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).