1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine

C15H23BrFNS — CID 65129164

IUPAC1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFNS/c1-3-7-18-13(11-19-8-4-2)9-12-5-6-15(17)14(16)10-12/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3
InChIKeyIMCMLJUMCKJSRD-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.64
Rot. Bonds9

About 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine

1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine (PubChem CID 65129164) has the molecular formula C15H23BrFNS and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
PubChem CID65129164
Molecular FormulaC15H23BrFNS
Molecular Weight348.33 g/mol
Exact Mass347.07
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFNS/c1-3-7-18-13(11-19-8-4-2)9-12-5-6-15(17)14(16)10-12/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3
InChIKeyIMCMLJUMCKJSRD-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.64
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-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 82922146
1-(5-bromo-2-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128761
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 106267485
1-(3-bromophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128704
1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116662032
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105111701
N-[2-(3-bromo-4-fluorophenyl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 104805826
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415531
1-(3-bromo-4-fluorophenyl)-3-cyclohexylsulfanyl-N-ethylpropan-2-amine
CID 65143955
1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 105406250
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 63523291

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine (CID 65129164) is 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine is CCCNC(CSCCC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The InChIKey is IMCMLJUMCKJSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNS/c1-3-7-18-13(11-19-8-4-2)9-12-5-6-15(17)14(16)10-12/h5-6,10,13,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine has a molecular weight of 348.33 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 65129164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).