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

C15H22FNS2 — CID 103346193

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1)C1CSC(C)C(C)S1
InChIInChI=1S/C15H22FNS2/c1-4-17-15(12-5-7-13(16)8-6-12)14-9-18-10(2)11(3)19-14/h5-8,10-11,14-15,17H,4,9H2,1-3H3
InChIKeyPXZYFLQJQDHMNR-UHFFFAOYSA-N
MW299.48 g/mol
LogP4.10
Rot. Bonds4

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

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine (PubChem CID 103346193) has the molecular formula C15H22FNS2 and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
PubChem CID103346193
Molecular FormulaC15H22FNS2
Molecular Weight299.48 g/mol
Exact Mass299.12
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1)C1CSC(C)C(C)S1
InChIInChI=1S/C15H22FNS2/c1-4-17-15(12-5-7-13(16)8-6-12)14-9-18-10(2)11(3)19-14/h5-8,10-11,14-15,17H,4,9H2,1-3H3
InChIKeyPXZYFLQJQDHMNR-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 103346172
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395932
N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346208
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 103346121
N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 103346404
[(5,6-dimethyl-1,4-dithian-2-yl)-(4-ethoxyphenyl)methyl]hydrazine
CID 103347176
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[3,4-dihydro-2H-pyran-6-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346139
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine
CID 103346032
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 103346374

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine (CID 103346193) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)cc1)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine?
The InChIKey is PXZYFLQJQDHMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNS2/c1-4-17-15(12-5-7-13(16)8-6-12)14-9-18-10(2)11(3)19-14/h5-8,10-11,14-15,17H,4,9H2,1-3H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine has a molecular weight of 299.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 103346193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).