1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine

C14H20FNOS2 — CID 104794154

IUPAC1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1F)C1CSCCS1
InChIInChI=1S/C14H20FNOS2/c1-16-11(13-9-18-6-7-19-13)8-10-4-3-5-12(17-2)14(10)15/h3-5,11,13,16H,6-9H2,1-2H3
InChIKeyWSXMRIXKDBVHQN-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.81
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine

1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine (PubChem CID 104794154) has the molecular formula C14H20FNOS2 and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
PubChem CID104794154
Molecular FormulaC14H20FNOS2
Molecular Weight301.45 g/mol
Exact Mass301.10
IUPAC Name1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1F)C1CSCCS1
InChIInChI=1S/C14H20FNOS2/c1-16-11(13-9-18-6-7-19-13)8-10-4-3-5-12(17-2)14(10)15/h3-5,11,13,16H,6-9H2,1-2H3
InChIKeyWSXMRIXKDBVHQN-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 104794151
1-(1,4-dithian-2-yl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 105374162
1-(1,4-dithian-2-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 79966538
2-(2,4-difluorophenyl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79966643
1-(4,4-dimethylcyclohexyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794042
1-(1,4-dithian-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 79971404
2-(2-fluoro-3-methoxyphenyl)-1-(thiolan-2-yl)ethanamine
CID 104794195
[2-(2-fluoro-3-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446450
2-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(oxan-2-yl)ethanamine
CID 105035624
1-(2,2-dimethylcyclopentyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 107190809
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794224
2-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(oxan-3-yl)ethanamine
CID 104794033

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine (CID 104794154) is 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine is CNC(Cc1cccc(OC)c1F)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
The InChIKey is WSXMRIXKDBVHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS2/c1-16-11(13-9-18-6-7-19-13)8-10-4-3-5-12(17-2)14(10)15/h3-5,11,13,16H,6-9H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine has a molecular weight of 301.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 104794154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).