2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine

C13H18FNS2 — CID 115386594

IUPAC2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCC1SCCSC1C(N)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNS2/c1-9-13(17-7-6-16-9)12(15)8-10-2-4-11(14)5-3-10/h2-5,9,12-13H,6-8,15H2,1H3
InChIKeyCDFILYFTOQDHGE-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine

2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine (PubChem CID 115386594) has the molecular formula C13H18FNS2 and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
PubChem CID115386594
Molecular FormulaC13H18FNS2
Molecular Weight271.43 g/mol
Exact Mass271.09
IUPAC Name2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCC1SCCSC1C(N)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNS2/c1-9-13(17-7-6-16-9)12(15)8-10-2-4-11(14)5-3-10/h2-5,9,12-13H,6-8,15H2,1H3
InChIKeyCDFILYFTOQDHGE-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386577
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572
2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 104803700
2-(4-fluorophenyl)-1-(3-methylcyclopentyl)ethanamine
CID 65414568
1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 115386725
3-ethyl-1-(3-methyl-1,4-dithian-2-yl)pentan-1-amine
CID 82922480
[2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259734
2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
CID 114931629
[2-(2-bromo-3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259504
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299524

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine (CID 115386594) is 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine is CC1SCCSC1C(N)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is CDFILYFTOQDHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS2/c1-9-13(17-7-6-16-9)12(15)8-10-2-4-11(14)5-3-10/h2-5,9,12-13H,6-8,15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 271.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 115386594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).