1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

C13H19BrFNS — CID 65131599

IUPAC1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNS/c1-9(2)17-8-12(16-3)6-10-4-5-11(15)7-13(10)14/h4-5,7,9,12,16H,6,8H2,1-3H3
InChIKeyVSTCQFFETZACPU-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.86
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (PubChem CID 65131599) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
PubChem CID65131599
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNS/c1-9(2)17-8-12(16-3)6-10-4-5-11(15)7-13(10)14/h4-5,7,9,12,16H,6,8H2,1-3H3
InChIKeyVSTCQFFETZACPU-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
CID 65135965
4-(2-bromo-4-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291269
[1-(2-bromo-4-fluorophenyl)-3-ethylsulfanylpropan-2-yl]hydrazine
CID 105225306
1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
CID 62608478
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332
1-(2-bromo-4-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 62600953
2-(2-bromo-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65424573
1-(2-bromo-5-fluorophenyl)-3-(2-bromophenyl)sulfanyl-N-methylpropan-2-amine
CID 66144079
1-(2-bromo-4-fluorophenyl)-N-propylbutan-2-amine
CID 62601157
1-(2-bromo-5-fluorophenyl)-N,5-dimethylhexan-2-amine
CID 62603162
1-(2-bromo-5-fluorophenyl)-3-(2-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66053668
1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methoxy-N-methylpentan-2-amine
CID 116760800

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (CID 65131599) is 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is CNC(CSC(C)C)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The InChIKey is VSTCQFFETZACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-9(2)17-8-12(16-3)6-10-4-5-11(15)7-13(10)14/h4-5,7,9,12,16H,6,8H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine has a molecular weight of 320.27 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is sourced from PubChem (CID 65131599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).