2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline

C14H13BrFNS — CID 43302742

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2ccc(F)cc2Br)c(N)c1
InChIInChI=1S/C14H13BrFNS/c1-9-2-5-14(13(17)6-9)18-8-10-3-4-11(16)7-12(10)15/h2-7H,8,17H2,1H3
InChIKeyAHQCHWBJQMTARW-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.77
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline

2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline (PubChem CID 43302742) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline
PubChem CID43302742
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2ccc(F)cc2Br)c(N)c1
InChIInChI=1S/C14H13BrFNS/c1-9-2-5-14(13(17)6-9)18-8-10-3-4-11(16)7-12(10)15/h2-7H,8,17H2,1H3
InChIKeyAHQCHWBJQMTARW-UHFFFAOYSA-N
XLogP4.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline (CID 43302742) is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline is Cc1ccc(SCc2ccc(F)cc2Br)c(N)c1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline?
The InChIKey is AHQCHWBJQMTARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9-2-5-14(13(17)6-9)18-8-10-3-4-11(16)7-12(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline?
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline has a molecular weight of 326.23 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 43302742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).