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

C13H11BrFNOS — CID 63330729

IUPAC2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
SMILESNc1cccc(F)c1CS(=O)c1ccccc1Br
InChIInChI=1S/C13H11BrFNOS/c14-10-4-1-2-7-13(10)18(17)8-9-11(15)5-3-6-12(9)16/h1-7H,8,16H2
InChIKeyZCQJKPSTCBERFT-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds3

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

2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline (PubChem CID 63330729) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
PubChem CID63330729
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
SMILESNc1cccc(F)c1CS(=O)c1ccccc1Br
InChIInChI=1S/C13H11BrFNOS/c14-10-4-1-2-7-13(10)18(17)8-9-11(15)5-3-6-12(9)16/h1-7H,8,16H2
InChIKeyZCQJKPSTCBERFT-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

3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
CID 63330730
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
2-(benzenesulfinylmethyl)-3-bromoaniline
CID 61304585
2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 61302612
2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
CID 55201347
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
2-[2-(2-bromophenyl)sulfinylethyl]aniline
CID 55079394
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
[2-[(2-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81329052

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline?
The IUPAC name of 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline (CID 63330729) is 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline?
The canonical SMILES for 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline is Nc1cccc(F)c1CS(=O)c1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline?
The InChIKey is ZCQJKPSTCBERFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-10-4-1-2-7-13(10)18(17)8-9-11(15)5-3-6-12(9)16/h1-7H,8,16H2.
What are the key properties of 2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline?
2-[(2-bromophenyl)sulfinylmethyl]-3-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-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline is sourced from PubChem (CID 63330729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).