N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine

C16H24FNOS2 — CID 103395932

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C16H24FNOS2/c1-5-18-16(15-9-20-10(2)11(3)21-15)13-7-6-12(19-4)8-14(13)17/h6-8,10-11,15-16,18H,5,9H2,1-4H3
InChIKeyAQBLJXFNXOYUIW-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.11
Rot. Bonds5

About N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine (PubChem CID 103395932) has the molecular formula C16H24FNOS2 and a molecular weight of 329.51 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
PubChem CID103395932
Molecular FormulaC16H24FNOS2
Molecular Weight329.51 g/mol
Exact Mass329.13
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C16H24FNOS2/c1-5-18-16(15-9-20-10(2)11(3)21-15)13-7-6-12(19-4)8-14(13)17/h6-8,10-11,15-16,18H,5,9H2,1-4H3
InChIKeyAQBLJXFNXOYUIW-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(2-fluoro-4-methoxyphenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 43561496
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
N-[cycloheptyl-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 63503561
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
1-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345735
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103346428
N-[(3-ethylcyclohexyl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 81301647
[(3,5-dimethoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 103347267
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626389
N-ethyl-3-(2-fluoro-4-methoxyphenyl)butan-2-amine
CID 103396650

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine (CID 103395932) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(OC)cc1F)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is AQBLJXFNXOYUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS2/c1-5-18-16(15-9-20-10(2)11(3)21-15)13-7-6-12(19-4)8-14(13)17/h6-8,10-11,15-16,18H,5,9H2,1-4H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 329.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 103395932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).