(4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine

C8H9BrFNS — CID 138527017

IUPAC(4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine
SMILESCSc1cc(Br)cc(F)c1CN
InChIInChI=1S/C8H9BrFNS/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,4,11H2,1H3
InChIKeyKMDBWHRBXMIVBU-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.77
Rot. Bonds2

About (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine

(4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine (PubChem CID 138527017) has the molecular formula C8H9BrFNS and a molecular weight of 250.14 g/mol. Its IUPAC name is (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine
PubChem CID138527017
Molecular FormulaC8H9BrFNS
Molecular Weight250.14 g/mol
Exact Mass248.96
IUPAC Name(4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine
SMILESCSc1cc(Br)cc(F)c1CN
InChIInChI=1S/C8H9BrFNS/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,4,11H2,1H3
InChIKeyKMDBWHRBXMIVBU-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-2-fluoro-6-methylsulfanylphenyl)methanamine?
The IUPAC name of (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine (CID 138527017) is (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine.
What is the SMILES notation for (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine?
The canonical SMILES for (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine is CSc1cc(Br)cc(F)c1CN.
What is the InChIKey of (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine?
The InChIKey is KMDBWHRBXMIVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNS/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,4,11H2,1H3.
What are the key properties of (4-bromo-2-fluoro-6-methylsulfanylphenyl)methanamine?
(4-bromo-2-fluoro-6-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-2-fluoro-6-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 138527017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).