2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine

C12H16BrF2NS — CID 105424622

IUPAC2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine
SMILESCNCC(F)(F)c1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C12H16BrF2NS/c1-8(2)17-11-5-4-9(6-10(11)13)12(14,15)7-16-3/h4-6,8,16H,7H2,1-3H3
InChIKeyWCNTVHVQDZVALL-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.26
Rot. Bonds5

About 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine

2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine (PubChem CID 105424622) has the molecular formula C12H16BrF2NS and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine
PubChem CID105424622
Molecular FormulaC12H16BrF2NS
Molecular Weight324.23 g/mol
Exact Mass323.02
IUPAC Name2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine
SMILESCNCC(F)(F)c1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C12H16BrF2NS/c1-8(2)17-11-5-4-9(6-10(11)13)12(14,15)7-16-3/h4-6,8,16H,7H2,1-3H3
InChIKeyWCNTVHVQDZVALL-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine (CID 105424622) is 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine is CNCC(F)(F)c1ccc(SC(C)C)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine?
The InChIKey is WCNTVHVQDZVALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NS/c1-8(2)17-11-5-4-9(6-10(11)13)12(14,15)7-16-3/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine?
2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine has a molecular weight of 324.23 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine is sourced from PubChem (CID 105424622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).