3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline

C13H10BrClFNS — CID 79133644

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)c(SCc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H10BrClFNS/c14-11-5-9(16)2-1-8(11)7-18-13-6-10(17)3-4-12(13)15/h1-6H,7,17H2
InChIKeyDOBQVJQTUFZFHF-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.12
Rot. Bonds3

About 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline (PubChem CID 79133644) has the molecular formula C13H10BrClFNS and a molecular weight of 346.65 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
PubChem CID79133644
Molecular FormulaC13H10BrClFNS
Molecular Weight346.65 g/mol
Exact Mass344.94
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)c(SCc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H10BrClFNS/c14-11-5-9(16)2-1-8(11)7-18-13-6-10(17)3-4-12(13)15/h1-6H,7,17H2
InChIKeyDOBQVJQTUFZFHF-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.12
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-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline (CID 79133644) is 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline is Nc1ccc(Cl)c(SCc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline?
The InChIKey is DOBQVJQTUFZFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNS/c14-11-5-9(16)2-1-8(11)7-18-13-6-10(17)3-4-12(13)15/h1-6H,7,17H2.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline?
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline has a molecular weight of 346.65 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline is sourced from PubChem (CID 79133644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).