3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline

C13H10Br2FNOS — CID 82841129

IUPAC3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cc(F)cc(Br)c2)c(Br)c1
InChIInChI=1S/C13H10Br2FNOS/c14-9-3-8(4-10(16)5-9)7-19(18)13-2-1-11(17)6-12(13)15/h1-6H,7,17H2
InChIKeyVCCZDNALACSXNZ-UHFFFAOYSA-N
MW407.10 g/mol
LogP4.24
Rot. Bonds3

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

3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline (PubChem CID 82841129) has the molecular formula C13H10Br2FNOS and a molecular weight of 407.10 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
PubChem CID82841129
Molecular FormulaC13H10Br2FNOS
Molecular Weight407.10 g/mol
Exact Mass404.88
IUPAC Name3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cc(F)cc(Br)c2)c(Br)c1
InChIInChI=1S/C13H10Br2FNOS/c14-9-3-8(4-10(16)5-9)7-19(18)13-2-1-11(17)6-12(13)15/h1-6H,7,17H2
InChIKeyVCCZDNALACSXNZ-UHFFFAOYSA-N
XLogP4.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline (CID 82841129) is 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2cc(F)cc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is VCCZDNALACSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FNOS/c14-9-3-8(4-10(16)5-9)7-19(18)13-2-1-11(17)6-12(13)15/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline?
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline has a molecular weight of 407.10 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 82841129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).