5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

C15H15BrFNS — CID 43555277

IUPAC5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2cc(Br)ccc2F)cc1
InChIInChI=1S/C15H15BrFNS/c1-10(11-3-6-13(19-2)7-4-11)18-15-9-12(16)5-8-14(15)17/h3-10,18H,1-2H3
InChIKeyIEXUHDJEPDQCDG-UHFFFAOYSA-N
MW340.26 g/mol
LogP5.48
Rot. Bonds4

About 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 43555277) has the molecular formula C15H15BrFNS and a molecular weight of 340.26 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID43555277
Molecular FormulaC15H15BrFNS
Molecular Weight340.26 g/mol
Exact Mass339.01
IUPAC Name5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2cc(Br)ccc2F)cc1
InChIInChI=1S/C15H15BrFNS/c1-10(11-3-6-13(19-2)7-4-11)18-15-9-12(16)5-8-14(15)17/h3-10,18H,1-2H3
InChIKeyIEXUHDJEPDQCDG-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.26
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 43555277) is 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is CSc1ccc(C(C)Nc2cc(Br)ccc2F)cc1.
What is the InChIKey of 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is IEXUHDJEPDQCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNS/c1-10(11-3-6-13(19-2)7-4-11)18-15-9-12(16)5-8-14(15)17/h3-10,18H,1-2H3.
What are the key properties of 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline has a molecular weight of 340.26 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 43555277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).