2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline

C12H10BrFN2OS — CID 104814029

IUPAC2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H10BrFN2OS/c13-8-1-3-10(16-6-8)7-18(17)12-4-2-9(14)5-11(12)15/h1-6H,7,15H2
InChIKeyNLFDUAMAFCEEIM-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.87
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline

2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 104814029) has the molecular formula C12H10BrFN2OS and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline
PubChem CID104814029
Molecular FormulaC12H10BrFN2OS
Molecular Weight329.19 g/mol
Exact Mass327.97
IUPAC Name2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H10BrFN2OS/c13-8-1-3-10(16-6-8)7-18(17)12-4-2-9(14)5-11(12)15/h1-6H,7,15H2
InChIKeyNLFDUAMAFCEEIM-UHFFFAOYSA-N
XLogP2.87
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline (CID 104814029) is 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline is Nc1cc(F)ccc1S(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is NLFDUAMAFCEEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2OS/c13-8-1-3-10(16-6-8)7-18(17)12-4-2-9(14)5-11(12)15/h1-6H,7,15H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline?
2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 329.19 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 104814029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).