4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline

C13H10BrClFNOS — CID 114862881

IUPAC4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Br)cc1S(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H10BrClFNOS/c14-9-2-4-12(17)13(5-9)19(18)7-8-1-3-10(15)6-11(8)16/h1-6H,7,17H2
InChIKeyZLAPYEGHCUFKDD-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.13
Rot. Bonds3

About 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline

4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline (PubChem CID 114862881) has the molecular formula C13H10BrClFNOS and a molecular weight of 362.65 g/mol. Its IUPAC name is 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
PubChem CID114862881
Molecular FormulaC13H10BrClFNOS
Molecular Weight362.65 g/mol
Exact Mass360.93
IUPAC Name4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Br)cc1S(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H10BrClFNOS/c14-9-2-4-12(17)13(5-9)19(18)7-8-1-3-10(15)6-11(8)16/h1-6H,7,17H2
InChIKeyZLAPYEGHCUFKDD-UHFFFAOYSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.13
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

4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
5-bromo-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 114382351

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline (CID 114862881) is 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline is Nc1ccc(Br)cc1S(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is ZLAPYEGHCUFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNOS/c14-9-2-4-12(17)13(5-9)19(18)7-8-1-3-10(15)6-11(8)16/h1-6H,7,17H2.
What are the key properties of 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline?
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline has a molecular weight of 362.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 114862881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).