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

C13H10BrF2NOS — CID 81190576

IUPAC4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)Cc2ccc(F)cc2Br)cc1F
InChIInChI=1S/C13H10BrF2NOS/c14-11-5-9(15)2-1-8(11)7-19(18)10-3-4-13(17)12(16)6-10/h1-6H,7,17H2
InChIKeyGGHCWJUWEBBPKD-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.62
Rot. Bonds3

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

4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline (PubChem CID 81190576) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
PubChem CID81190576
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)Cc2ccc(F)cc2Br)cc1F
InChIInChI=1S/C13H10BrF2NOS/c14-11-5-9(15)2-1-8(11)7-19(18)10-3-4-13(17)12(16)6-10/h1-6H,7,17H2
InChIKeyGGHCWJUWEBBPKD-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-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81192566
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81185478
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline (CID 81190576) is 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline is Nc1ccc(S(=O)Cc2ccc(F)cc2Br)cc1F.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline?
The InChIKey is GGHCWJUWEBBPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c14-11-5-9(15)2-1-8(11)7-19(18)10-3-4-13(17)12(16)6-10/h1-6H,7,17H2.
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline?
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-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 4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline is sourced from PubChem (CID 81190576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).