2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine

C15H21BrFNS2 — CID 115387818

IUPAC2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1cc(Br)ccc1F)NC
InChIInChI=1S/C15H21BrFNS2/c1-3-14-15(20-7-6-19-14)13(18-2)9-10-8-11(16)4-5-12(10)17/h4-5,8,13-15,18H,3,6-7,9H2,1-2H3
InChIKeyWEOBUKVHHYMJNG-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.35
Rot. Bonds5

About 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine

2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (PubChem CID 115387818) has the molecular formula C15H21BrFNS2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
PubChem CID115387818
Molecular FormulaC15H21BrFNS2
Molecular Weight378.38 g/mol
Exact Mass377.03
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1cc(Br)ccc1F)NC
InChIInChI=1S/C15H21BrFNS2/c1-3-14-15(20-7-6-19-14)13(18-2)9-10-8-11(16)4-5-12(10)17/h4-5,8,13-15,18H,3,6-7,9H2,1-2H3
InChIKeyWEOBUKVHHYMJNG-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine with MolForge

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Related Compounds

[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681
1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 106868659
2-(5-bromo-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65392217
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115387699
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
2-(5-bromo-2-fluorophenyl)-1-cyclopropyl-N-ethylethanamine
CID 62600408
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
2-(5-bromo-2-fluorophenyl)-1-(4-ethylmorpholin-2-yl)-N-methylethanamine
CID 79667132
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-N-methylethanamine
CID 65404945

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (CID 115387818) is 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is CCC1SCCSC1C(Cc1cc(Br)ccc1F)NC.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The InChIKey is WEOBUKVHHYMJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNS2/c1-3-14-15(20-7-6-19-14)13(18-2)9-10-8-11(16)4-5-12(10)17/h4-5,8,13-15,18H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine has a molecular weight of 378.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is sourced from PubChem (CID 115387818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).