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

C15H15BrFNS — CID 104776069

IUPAC3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C15H15BrFNS/c1-10(11-3-6-13(19-2)7-4-11)18-12-5-8-15(17)14(16)9-12/h3-10,18H,1-2H3
InChIKeyZRVKACOSNPAHSW-UHFFFAOYSA-N
MW340.26 g/mol
LogP5.48
Rot. Bonds4

About 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 104776069) has the molecular formula C15H15BrFNS and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID104776069
Molecular FormulaC15H15BrFNS
Molecular Weight340.26 g/mol
Exact Mass339.01
IUPAC Name3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C15H15BrFNS/c1-10(11-3-6-13(19-2)7-4-11)18-12-5-8-15(17)14(16)9-12/h3-10,18H,1-2H3
InChIKeyZRVKACOSNPAHSW-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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Related Compounds

3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749
2-bromo-1-fluoro-4-methylsulfanylbenzene
CID 83409864
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43103644
N-(3-bromo-4-fluorophenyl)-4-methylsulfanylbenzamide
CID 113245194
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
2-methoxy-5-[1-(4-methylsulfanylphenyl)ethylamino]phenol
CID 43743729
4-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methylaniline
CID 43080628

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 104776069) is 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is CSc1ccc(C(C)Nc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is ZRVKACOSNPAHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNS/c1-10(11-3-6-13(19-2)7-4-11)18-12-5-8-15(17)14(16)9-12/h3-10,18H,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
3-bromo-4-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 3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 104776069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).