3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline

C13H11BrFNS — CID 82840923

IUPAC3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H11BrFNS/c14-12-7-11(16)5-6-13(12)17-8-9-1-3-10(15)4-2-9/h1-7H,8,16H2
InChIKeyXFFXIQPYJJOWTR-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.46
Rot. Bonds3

About 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline

3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline (PubChem CID 82840923) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline
PubChem CID82840923
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H11BrFNS/c14-12-7-11(16)5-6-13(12)17-8-9-1-3-10(15)4-2-9/h1-7H,8,16H2
InChIKeyXFFXIQPYJJOWTR-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline (CID 82840923) is 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is XFFXIQPYJJOWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-12-7-11(16)5-6-13(12)17-8-9-1-3-10(15)4-2-9/h1-7H,8,16H2.
What are the key properties of 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline?
3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline has a molecular weight of 312.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 82840923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).