2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline

C13H11BrFNOS — CID 62804254

IUPAC2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)c1cccc(Br)c1
InChIInChI=1S/C13H11BrFNOS/c14-10-2-1-3-12(7-10)18(17)8-9-6-11(15)4-5-13(9)16/h1-7H,8,16H2
InChIKeyWFENSCFUYJGFBL-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds3

About 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline

2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline (PubChem CID 62804254) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
PubChem CID62804254
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)c1cccc(Br)c1
InChIInChI=1S/C13H11BrFNOS/c14-10-2-1-3-12(7-10)18(17)8-9-6-11(15)4-5-13(9)16/h1-7H,8,16H2
InChIKeyWFENSCFUYJGFBL-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

2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
2-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
2-[2-(3-bromophenyl)sulfinylethyl]aniline
CID 55119913
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
2-(3-bromophenyl)sulfinylethanamine
CID 62803372
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline?
The IUPAC name of 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline (CID 62804254) is 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline?
The canonical SMILES for 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline is Nc1ccc(F)cc1CS(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline?
The InChIKey is WFENSCFUYJGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-10-2-1-3-12(7-10)18(17)8-9-6-11(15)4-5-13(9)16/h1-7H,8,16H2.
What are the key properties of 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline?
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline 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 2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline is sourced from PubChem (CID 62804254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).