3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline

C14H13BrFNOS — CID 81191015

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNOS/c1-9-2-5-12(17)7-14(9)19(18)8-10-3-4-11(16)6-13(10)15/h2-7H,8,17H2,1H3
InChIKeyAXXQBOKRXSHWDZ-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.79
Rot. Bonds3

About 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline

3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline (PubChem CID 81191015) has the molecular formula C14H13BrFNOS and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
PubChem CID81191015
Molecular FormulaC14H13BrFNOS
Molecular Weight342.23 g/mol
Exact Mass340.99
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNOS/c1-9-2-5-12(17)7-14(9)19(18)8-10-3-4-11(16)6-13(10)15/h2-7H,8,17H2,1H3
InChIKeyAXXQBOKRXSHWDZ-UHFFFAOYSA-N
XLogP3.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.79
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-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
CID 81193336
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
2-[(5-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81190861

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline (CID 81191015) is 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is AXXQBOKRXSHWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNOS/c1-9-2-5-12(17)7-14(9)19(18)8-10-3-4-11(16)6-13(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline?
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline has a molecular weight of 342.23 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 81191015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).