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

C14H13BrFNOS — CID 79518823

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H13BrFNOS/c1-18-11-4-5-13(17)14(7-11)19-8-9-2-3-10(15)6-12(9)16/h2-7H,8,17H2,1H3
InChIKeyWCBSCCDIHOEKAO-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.47
Rot. Bonds4

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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline (PubChem CID 79518823) has the molecular formula C14H13BrFNOS and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
PubChem CID79518823
Molecular FormulaC14H13BrFNOS
Molecular Weight342.23 g/mol
Exact Mass340.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H13BrFNOS/c1-18-11-4-5-13(17)14(7-11)19-8-9-2-3-10(15)6-12(9)16/h2-7H,8,17H2,1H3
InChIKeyWCBSCCDIHOEKAO-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.47
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-ethoxyaniline
CID 79527237
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-(4-bromo-2-fluorophenyl)-1-(2-bromo-5-methoxyphenyl)ethanamine
CID 105137155
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline (CID 79518823) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline is COc1ccc(N)c(SCc2ccc(Br)cc2F)c1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline?
The InChIKey is WCBSCCDIHOEKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNOS/c1-18-11-4-5-13(17)14(7-11)19-8-9-2-3-10(15)6-12(9)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline has a molecular weight of 342.23 g/mol, XLogP of 4.47, 4 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-methoxyaniline is sourced from PubChem (CID 79518823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).