2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline

C15H15BrFNOS — CID 79527237

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C15H15BrFNOS/c1-2-19-12-5-6-14(18)15(8-12)20-9-10-3-4-11(16)7-13(10)17/h3-8H,2,9,18H2,1H3
InChIKeySDMZPDZCLJKQGL-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.86
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline (PubChem CID 79527237) has the molecular formula C15H15BrFNOS and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
PubChem CID79527237
Molecular FormulaC15H15BrFNOS
Molecular Weight356.26 g/mol
Exact Mass355.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C15H15BrFNOS/c1-2-19-12-5-6-14(18)15(8-12)20-9-10-3-4-11(16)7-13(10)17/h3-8H,2,9,18H2,1H3
InChIKeySDMZPDZCLJKQGL-UHFFFAOYSA-N
XLogP4.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 102616343
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
4-bromo-1-[(4-ethoxyphenoxy)methyl]-2-fluorobenzene
CID 60627290
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
2-(4-bromo-2-fluorophenyl)-1-(3-ethoxyphenyl)ethanamine
CID 62606235
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline (CID 79527237) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline is CCOc1ccc(N)c(SCc2ccc(Br)cc2F)c1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
The InChIKey is SDMZPDZCLJKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS/c1-2-19-12-5-6-14(18)15(8-12)20-9-10-3-4-11(16)7-13(10)17/h3-8H,2,9,18H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline has a molecular weight of 356.26 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline is sourced from PubChem (CID 79527237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).