1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine

C13H19BrFNS — CID 65128799

IUPAC1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1cc(Br)ccc1F)NC
InChIInChI=1S/C13H19BrFNS/c1-3-6-17-9-12(16-2)8-10-7-11(14)4-5-13(10)15/h4-5,7,12,16H,3,6,8-9H2,1-2H3
InChIKeyPOWSDVMXDLQVFV-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.86
Rot. Bonds7

About 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine

1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine (PubChem CID 65128799) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine
PubChem CID65128799
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1cc(Br)ccc1F)NC
InChIInChI=1S/C13H19BrFNS/c1-3-6-17-9-12(16-2)8-10-7-11(14)4-5-13(10)15/h4-5,7,12,16H,3,6,8-9H2,1-2H3
InChIKeyPOWSDVMXDLQVFV-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(5-bromo-2-fluorophenyl)-3-propylsulfanylpropan-2-yl]hydrazine
CID 105225719
1-(5-bromo-2-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128761
1-(5-bromo-2-fluorophenyl)-N,4-dimethylhexan-2-amine
CID 115839350
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
1-(5-bromo-2-fluorophenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 113229521
1-(5-bromo-2-fluorophenyl)-5-methoxy-N,4-dimethylpentan-2-amine
CID 105132287
1-(5-bromothiophen-2-yl)-N-methyl-3-propylsulfanylpropan-2-amine
CID 65128497
1-(5-bromo-2-fluorophenyl)-3-(3-fluorophenyl)-N-methylpropan-2-amine
CID 62601970
1-(5-bromo-2-fluorophenyl)-N-methyl-5-phenylpentan-2-amine
CID 105131693
2-(5-bromo-2-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 115839656
1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 63890254
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79093212

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine (CID 65128799) is 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine is CCCSCC(Cc1cc(Br)ccc1F)NC.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine?
The InChIKey is POWSDVMXDLQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-3-6-17-9-12(16-2)8-10-7-11(14)4-5-13(10)15/h4-5,7,12,16H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine?
1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine has a molecular weight of 320.27 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-methyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 65128799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).