5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline

C13H11BrFNOS — CID 81186079

IUPAC5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1ccccc1F
InChIInChI=1S/C13H11BrFNOS/c14-10-5-6-13(12(16)7-10)18(17)8-9-3-1-2-4-11(9)15/h1-7H,8,16H2
InChIKeyJSXJHFUXSAZWKE-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds3

About 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline

5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline (PubChem CID 81186079) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
PubChem CID81186079
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Br)ccc1S(=O)Cc1ccccc1F
InChIInChI=1S/C13H11BrFNOS/c14-10-5-6-13(12(16)7-10)18(17)8-9-3-1-2-4-11(9)15/h1-7H,8,16H2
InChIKeyJSXJHFUXSAZWKE-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 61302612
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81175445
5-bromo-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81185428
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline (CID 81186079) is 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline is Nc1cc(Br)ccc1S(=O)Cc1ccccc1F.
What is the InChIKey of 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is JSXJHFUXSAZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-10-5-6-13(12(16)7-10)18(17)8-9-3-1-2-4-11(9)15/h1-7H,8,16H2.
What are the key properties of 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline?
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline has a molecular weight of 328.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81186079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).