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

C8H9BrFNS — CID 176660229

IUPAC(4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine
SMILESCSc1c(CN)ccc(Br)c1F
InChIInChI=1S/C8H9BrFNS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-3H,4,11H2,1H3
InChIKeyWTLXCXCHWARCDL-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.77
Rot. Bonds2

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

(4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine (PubChem CID 176660229) has the molecular formula C8H9BrFNS and a molecular weight of 250.14 g/mol. Its IUPAC name is (4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine
PubChem CID176660229
Molecular FormulaC8H9BrFNS
Molecular Weight250.14 g/mol
Exact Mass248.96
IUPAC Name(4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine
SMILESCSc1c(CN)ccc(Br)c1F
InChIInChI=1S/C8H9BrFNS/c1-12-8-5(4-11)2-3-6(9)7(8)10/h2-3H,4,11H2,1H3
InChIKeyWTLXCXCHWARCDL-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.77
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-methylsulfanylphenyl)methanamine?
The IUPAC name of (4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine (CID 176660229) is (4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine.
What is the SMILES notation for (4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine?
The canonical SMILES for (4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine is CSc1c(CN)ccc(Br)c1F.
What is the InChIKey of (4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine?
The InChIKey is WTLXCXCHWARCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNS/c1-12-8-5(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-methylsulfanylphenyl)methanamine?
(4-bromo-3-fluoro-2-methylsulfanylphenyl)methanamine has a molecular weight of 250.14 g/mol, XLogP of 2.77, 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-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 176660229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).