2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline

C13H10BrF2NOS — CID 81183920

IUPAC2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H10BrF2NOS/c14-9-3-8(4-11(16)5-9)7-19(18)13-6-10(15)1-2-12(13)17/h1-6H,7,17H2
InChIKeySZEWOYDKLYQVKY-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.62
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline

2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline (PubChem CID 81183920) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
PubChem CID81183920
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H10BrF2NOS/c14-9-3-8(4-11(16)5-9)7-19(18)13-6-10(15)1-2-12(13)17/h1-6H,7,17H2
InChIKeySZEWOYDKLYQVKY-UHFFFAOYSA-N
XLogP3.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.62
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-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
CID 81202024
4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981647
2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline
CID 81183161
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
4-fluoro-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81183159
2-amino-5-fluorobenzenesulfinamide
CID 142349691
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
4-fluoro-2-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651614
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81206517

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline (CID 81183920) is 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline is Nc1ccc(F)cc1S(=O)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline?
The InChIKey is SZEWOYDKLYQVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c14-9-3-8(4-11(16)5-9)7-19(18)13-6-10(15)1-2-12(13)17/h1-6H,7,17H2.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline?
2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline has a molecular weight of 346.20 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline is sourced from PubChem (CID 81183920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).