3-bromo-5-fluoro-4-methylsulfanylaniline

C7H7BrFNS — CID 170267099

IUPAC3-bromo-5-fluoro-4-methylsulfanylaniline
SMILESCSc1c(F)cc(N)cc1Br
InChIInChI=1S/C7H7BrFNS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
InChIKeyJGLBVNNTMYOJKQ-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.89
Rot. Bonds1

About 3-bromo-5-fluoro-4-methylsulfanylaniline

3-bromo-5-fluoro-4-methylsulfanylaniline (PubChem CID 170267099) has the molecular formula C7H7BrFNS and a molecular weight of 236.11 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-methylsulfanylaniline
PubChem CID170267099
Molecular FormulaC7H7BrFNS
Molecular Weight236.11 g/mol
Exact Mass234.95
IUPAC Name3-bromo-5-fluoro-4-methylsulfanylaniline
SMILESCSc1c(F)cc(N)cc1Br
InChIInChI=1S/C7H7BrFNS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
InChIKeyJGLBVNNTMYOJKQ-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.89
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-5-fluoro-4-methylsulfanylaniline?
The IUPAC name of 3-bromo-5-fluoro-4-methylsulfanylaniline (CID 170267099) is 3-bromo-5-fluoro-4-methylsulfanylaniline.
What is the SMILES notation for 3-bromo-5-fluoro-4-methylsulfanylaniline?
The canonical SMILES for 3-bromo-5-fluoro-4-methylsulfanylaniline is CSc1c(F)cc(N)cc1Br.
What is the InChIKey of 3-bromo-5-fluoro-4-methylsulfanylaniline?
The InChIKey is JGLBVNNTMYOJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3.
What are the key properties of 3-bromo-5-fluoro-4-methylsulfanylaniline?
3-bromo-5-fluoro-4-methylsulfanylaniline has a molecular weight of 236.11 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-methylsulfanylaniline is sourced from PubChem (CID 170267099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).