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

C15H22FNOS2 — CID 103395776

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1ccc(OC)cc1F
InChIInChI=1S/C15H22FNOS2/c1-4-13-15(20-8-7-19-13)14(17-2)11-6-5-10(18-3)9-12(11)16/h5-6,9,13-15,17H,4,7-8H2,1-3H3
InChIKeyDBPJVEJVVLOGBE-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.72
Rot. Bonds5

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

1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine (PubChem CID 103395776) has the molecular formula C15H22FNOS2 and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
PubChem CID103395776
Molecular FormulaC15H22FNOS2
Molecular Weight315.48 g/mol
Exact Mass315.11
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1ccc(OC)cc1F
InChIInChI=1S/C15H22FNOS2/c1-4-13-15(20-8-7-19-13)14(17-2)11-6-5-10(18-3)9-12(11)16/h5-6,9,13-15,17H,4,7-8H2,1-3H3
InChIKeyDBPJVEJVVLOGBE-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106762881
1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 115387707
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
1-(2-fluoro-4-methoxyphenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 103395598
(2,5-dimethoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 115386537
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395932
N-[(2-fluoro-4-methoxyphenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 43561496
1-(1,4-dioxan-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 55119570
N-[cycloheptyl-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 63503561
[(3-ethyl-1,4-dithian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105259892
N-[cyclopentyl-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 43561568

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine (CID 103395776) is 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine is CCC1SCCSC1C(NC)c1ccc(OC)cc1F.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
The InChIKey is DBPJVEJVVLOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS2/c1-4-13-15(20-8-7-19-13)14(17-2)11-6-5-10(18-3)9-12(11)16/h5-6,9,13-15,17H,4,7-8H2,1-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine?
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine has a molecular weight of 315.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 103395776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).