1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine

C15H14Cl2FNS — CID 43286229

IUPAC1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1c(F)cccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H14Cl2FNS/c1-9(19-2)15-12(18)4-3-5-13(15)20-14-8-10(16)6-7-11(14)17/h3-9,19H,1-2H3
InChIKeyHXHCLWXUPGJUEB-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.56
Rot. Bonds4

About 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine

1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine (PubChem CID 43286229) has the molecular formula C15H14Cl2FNS and a molecular weight of 330.26 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine
PubChem CID43286229
Molecular FormulaC15H14Cl2FNS
Molecular Weight330.26 g/mol
Exact Mass329.02
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1c(F)cccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H14Cl2FNS/c1-9(19-2)15-12(18)4-3-5-13(15)20-14-8-10(16)6-7-11(14)17/h3-9,19H,1-2H3
InChIKeyHXHCLWXUPGJUEB-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine (CID 43286229) is 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine is CNC(C)c1c(F)cccc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine?
The InChIKey is HXHCLWXUPGJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNS/c1-9(19-2)15-12(18)4-3-5-13(15)20-14-8-10(16)6-7-11(14)17/h3-9,19H,1-2H3.
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine?
1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine has a molecular weight of 330.26 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 43286229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).