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

C15H21ClFNS2 — CID 107885067

IUPAC2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1ccc(Cl)c(F)c1)NC
InChIInChI=1S/C15H21ClFNS2/c1-3-14-15(20-7-6-19-14)13(18-2)9-10-4-5-11(16)12(17)8-10/h4-5,8,13-15,18H,3,6-7,9H2,1-2H3
InChIKeyGEFZHLQAOWFFRJ-UHFFFAOYSA-N
MW333.93 g/mol
LogP4.24
Rot. Bonds5

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

2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (PubChem CID 107885067) has the molecular formula C15H21ClFNS2 and a molecular weight of 333.93 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
PubChem CID107885067
Molecular FormulaC15H21ClFNS2
Molecular Weight333.93 g/mol
Exact Mass333.08
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1ccc(Cl)c(F)c1)NC
InChIInChI=1S/C15H21ClFNS2/c1-3-14-15(20-7-6-19-14)13(18-2)9-10-4-5-11(16)12(17)8-10/h4-5,8,13-15,18H,3,6-7,9H2,1-2H3
InChIKeyGEFZHLQAOWFFRJ-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115387699
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 106868659
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387818
[2-(5-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 103053681
[2-(4-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 107895212
2-(4-chloro-3-fluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
CID 107892144
1-(4-chloro-3-fluorophenyl)-3-cyclopropyl-N-methylbutan-2-amine
CID 107891920
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
CID 107884975
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107892586
2-(4-chloro-3-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-3-yl)-N-methylethanamine
CID 107885094
1-(4-chloro-3-fluorophenyl)-3-(3,4-dichlorophenyl)-N-methylpropan-2-amine
CID 107884629

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine (CID 107885067) is 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is CCC1SCCSC1C(Cc1ccc(Cl)c(F)c1)NC.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
The InChIKey is GEFZHLQAOWFFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNS2/c1-3-14-15(20-7-6-19-14)13(18-2)9-10-4-5-11(16)12(17)8-10/h4-5,8,13-15,18H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine?
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine has a molecular weight of 333.93 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine is sourced from PubChem (CID 107885067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).