(4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine

C8H9BrFNOS — CID 176659918

IUPAC(4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine
SMILESCS(=O)c1c(CN)ccc(Br)c1F
InChIInChI=1S/C8H9BrFNOS/c1-13(12)8-5(4-11)2-3-6(9)7(8)10/h2-3H,4,11H2,1H3
InChIKeyVFLPOIODBGOTFS-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.78
Rot. Bonds2

About (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine

(4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine (PubChem CID 176659918) has the molecular formula C8H9BrFNOS and a molecular weight of 266.13 g/mol. Its IUPAC name is (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine
PubChem CID176659918
Molecular FormulaC8H9BrFNOS
Molecular Weight266.13 g/mol
Exact Mass264.96
IUPAC Name(4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine
SMILESCS(=O)c1c(CN)ccc(Br)c1F
InChIInChI=1S/C8H9BrFNOS/c1-13(12)8-5(4-11)2-3-6(9)7(8)10/h2-3H,4,11H2,1H3
InChIKeyVFLPOIODBGOTFS-UHFFFAOYSA-N
XLogP1.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine?
The IUPAC name of (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine (CID 176659918) is (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine.
What is the SMILES notation for (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine?
The canonical SMILES for (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine is CS(=O)c1c(CN)ccc(Br)c1F.
What is the InChIKey of (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine?
The InChIKey is VFLPOIODBGOTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNOS/c1-13(12)8-5(4-11)2-3-6(9)7(8)10/h2-3H,4,11H2,1H3.
What are the key properties of (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine?
(4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine has a molecular weight of 266.13 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluoro-2-methylsulfinylphenyl)methanamine is sourced from PubChem (CID 176659918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).