N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine

C13H19BrFNS — CID 79743201

IUPACN-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)c1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNS/c1-3-7-16-13(9-17-4-2)11-8-10(14)5-6-12(11)15/h5-6,8,13,16H,3-4,7,9H2,1-2H3
InChIKeyXSUDILOSXCXIJG-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.38
Rot. Bonds7

About N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine

N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine (PubChem CID 79743201) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine
PubChem CID79743201
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)c1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNS/c1-3-7-16-13(9-17-4-2)11-8-10(14)5-6-12(11)15/h5-6,8,13,16H,3-4,7,9H2,1-2H3
InChIKeyXSUDILOSXCXIJG-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
N-[1-(5-bromo-2-fluorophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63527246
N-[1-(5-bromo-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
CID 114895057
N-[1-(5-bromo-2-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528282
N-[1-(5-bromo-2-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63528414
N-[2-ethylsulfanyl-1-(3-fluoro-4-pyridinyl)ethyl]propan-1-amine
CID 104738270
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[1-(5-bromo-2-fluorophenyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987477
N-[1-(4-chlorophenyl)-2-ethylsulfanylethyl]propan-1-amine
CID 65127726
1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 116660748
2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine (CID 79743201) is N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine is CCCNC(CSCC)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine?
The InChIKey is XSUDILOSXCXIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-3-7-16-13(9-17-4-2)11-8-10(14)5-6-12(11)15/h5-6,8,13,16H,3-4,7,9H2,1-2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine?
N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine has a molecular weight of 320.27 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-2-ethylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 79743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).