1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C12H18BrFN2S — CID 112658204

IUPAC1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1cc(Br)ccc1F
InChIInChI=1S/C12H18BrFN2S/c1-16(5-6-17-2)12(8-15)10-7-9(13)3-4-11(10)14/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyKWOMSLFDMWQCKZ-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.88
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 112658204) has the molecular formula C12H18BrFN2S and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID112658204
Molecular FormulaC12H18BrFN2S
Molecular Weight321.26 g/mol
Exact Mass320.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1cc(Br)ccc1F
InChIInChI=1S/C12H18BrFN2S/c1-16(5-6-17-2)12(8-15)10-7-9(13)3-4-11(10)14/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyKWOMSLFDMWQCKZ-UHFFFAOYSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658297
1-(4-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657404
1-(3-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657494
1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 106528761
1-(4-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657342
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
1-(2-chlorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657428
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
1-(5-bromo-2-fluorophenyl)-2-methylsulfanylethanamine
CID 79742207
1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81059193
1-(2,5-difluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 61425409

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 112658204) is 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)C(CN)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is KWOMSLFDMWQCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2S/c1-16(5-6-17-2)12(8-15)10-7-9(13)3-4-11(10)14/h3-4,7,12H,5-6,8,15H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 321.26 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 112658204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).