2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline

C13H11BrFNOS — CID 63598097

IUPAC2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2cccc(Br)c2)c(N)cc1F
InChIInChI=1S/C13H11BrFNOS/c1-17-12-7-13(11(16)6-10(12)15)18-9-4-2-3-8(14)5-9/h2-7H,16H2,1H3
InChIKeySZBLILGDKVGDKQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.33
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline

2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline (PubChem CID 63598097) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
PubChem CID63598097
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2cccc(Br)c2)c(N)cc1F
InChIInChI=1S/C13H11BrFNOS/c1-17-12-7-13(11(16)6-10(12)15)18-9-4-2-3-8(14)5-9/h2-7H,16H2,1H3
InChIKeySZBLILGDKVGDKQ-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
2-(2-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600017
2-amino-5-(3-bromophenyl)sulfanyl-4-fluorobenzamide
CID 62803191
2-(2,4-difluorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 55217046
2-(3-bromophenoxy)-5-fluoro-4-methoxyaniline
CID 63599508
2-(2-chlorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600005
4-bromo-1-(3-fluorophenyl)sulfanyl-2-methoxybenzene
CID 69009366
N-[4-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylphenyl]acetamide
CID 63600011
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 55119530
5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 63600024
2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63592470
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63818502

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline (CID 63598097) is 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline is COc1cc(Sc2cccc(Br)c2)c(N)cc1F.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline?
The InChIKey is SZBLILGDKVGDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c1-17-12-7-13(11(16)6-10(12)15)18-9-4-2-3-8(14)5-9/h2-7H,16H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline?
2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline has a molecular weight of 328.21 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline is sourced from PubChem (CID 63598097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).