1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine

C15H14BrF2NS — CID 82969297

IUPAC1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C15H14BrF2NS/c1-9(19-2)12-5-3-10(16)7-15(12)20-14-6-4-11(17)8-13(14)18/h3-9,19H,1-2H3
InChIKeyCPBTXIRIDNCNEN-UHFFFAOYSA-N
MW358.25 g/mol
LogP5.16
Rot. Bonds4

About 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine

1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 82969297) has the molecular formula C15H14BrF2NS and a molecular weight of 358.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
PubChem CID82969297
Molecular FormulaC15H14BrF2NS
Molecular Weight358.25 g/mol
Exact Mass357.00
IUPAC Name1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C15H14BrF2NS/c1-9(19-2)12-5-3-10(16)7-15(12)20-14-6-4-11(17)8-13(14)18/h3-9,19H,1-2H3
InChIKeyCPBTXIRIDNCNEN-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63809929
1-[2-(2,5-difluorophenyl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 43519080
4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 65342766
1-[4-bromo-2-(3-bromophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969698
5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
CID 82969145
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
1-(2,4-dibromophenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 107945698
1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969452
1-[5-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanol
CID 82973110
1-(4-bromo-2-methoxyphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 115368891
1-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43481266

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine (CID 82969297) is 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1Sc1ccc(F)cc1F.
What is the InChIKey of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is CPBTXIRIDNCNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NS/c1-9(19-2)12-5-3-10(16)7-15(12)20-14-6-4-11(17)8-13(14)18/h3-9,19H,1-2H3.
What are the key properties of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 358.25 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 82969297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).