4-[bromo(difluoro)methyl]sulfanylaniline

C7H6BrF2NS — CID 13235754

IUPAC4-[bromo(difluoro)methyl]sulfanylaniline
SMILESNc1ccc(SC(F)(F)Br)cc1
InChIInChI=1S/C7H6BrF2NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKeySWDFDDUQOZAUDI-UHFFFAOYSA-N
MW254.10 g/mol
LogP3.31
Rot. Bonds2

About 4-[bromo(difluoro)methyl]sulfanylaniline

4-[bromo(difluoro)methyl]sulfanylaniline (PubChem CID 13235754) has the molecular formula C7H6BrF2NS and a molecular weight of 254.10 g/mol. Its IUPAC name is 4-[bromo(difluoro)methyl]sulfanylaniline.

Molecular Properties

Compound Name4-[bromo(difluoro)methyl]sulfanylaniline
PubChem CID13235754
Molecular FormulaC7H6BrF2NS
Molecular Weight254.10 g/mol
Exact Mass252.94
IUPAC Name4-[bromo(difluoro)methyl]sulfanylaniline
SMILESNc1ccc(SC(F)(F)Br)cc1
InChIInChI=1S/C7H6BrF2NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKeySWDFDDUQOZAUDI-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo(difluoro)methyl]sulfanylaniline?
The IUPAC name of 4-[bromo(difluoro)methyl]sulfanylaniline (CID 13235754) is 4-[bromo(difluoro)methyl]sulfanylaniline.
What is the SMILES notation for 4-[bromo(difluoro)methyl]sulfanylaniline?
The canonical SMILES for 4-[bromo(difluoro)methyl]sulfanylaniline is Nc1ccc(SC(F)(F)Br)cc1.
What is the InChIKey of 4-[bromo(difluoro)methyl]sulfanylaniline?
The InChIKey is SWDFDDUQOZAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2.
What are the key properties of 4-[bromo(difluoro)methyl]sulfanylaniline?
4-[bromo(difluoro)methyl]sulfanylaniline has a molecular weight of 254.10 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(difluoro)methyl]sulfanylaniline is sourced from PubChem (CID 13235754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).