3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline

C13H10BrF2NOS — CID 82833921

IUPAC3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cc(F)ccc2F)c(Br)c1
InChIInChI=1S/C13H10BrF2NOS/c14-11-6-10(17)2-4-13(11)19(18)7-8-5-9(15)1-3-12(8)16/h1-6H,7,17H2
InChIKeyBYBAJDPCLICKII-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.62
Rot. Bonds3

About 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline

3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline (PubChem CID 82833921) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline
PubChem CID82833921
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2cc(F)ccc2F)c(Br)c1
InChIInChI=1S/C13H10BrF2NOS/c14-11-6-10(17)2-4-13(11)19(18)7-8-5-9(15)1-3-12(8)16/h1-6H,7,17H2
InChIKeyBYBAJDPCLICKII-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline (CID 82833921) is 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2cc(F)ccc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline?
The InChIKey is BYBAJDPCLICKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c14-11-6-10(17)2-4-13(11)19(18)7-8-5-9(15)1-3-12(8)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline?
3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline 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 3-bromo-4-[(2,5-difluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 82833921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).