N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C14H19F2NS2 — CID 115387104

IUPACN-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1F)C1SCCSC1C
InChIInChI=1S/C14H19F2NS2/c1-3-17-13(14-9(2)18-6-7-19-14)11-5-4-10(15)8-12(11)16/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3
InChIKeyARKTWADZAUZGLB-UHFFFAOYSA-N
MW303.44 g/mol
LogP3.85
Rot. Bonds4

About N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 115387104) has the molecular formula C14H19F2NS2 and a molecular weight of 303.44 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID115387104
Molecular FormulaC14H19F2NS2
Molecular Weight303.44 g/mol
Exact Mass303.09
IUPAC NameN-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1F)C1SCCSC1C
InChIInChI=1S/C14H19F2NS2/c1-3-17-13(14-9(2)18-6-7-19-14)11-5-4-10(15)8-12(11)16/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3
InChIKeyARKTWADZAUZGLB-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 82770730
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 114730541
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 105395374
N-[(2,4-difluorophenyl)-(2-methyloxolan-3-yl)methyl]ethanamine
CID 79758597
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
N-[(2,5-difluorophenyl)-(thian-2-yl)methyl]ethanamine
CID 80626288

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 115387104) is N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1ccc(F)cc1F)C1SCCSC1C.
What is the InChIKey of N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is ARKTWADZAUZGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS2/c1-3-17-13(14-9(2)18-6-7-19-14)11-5-4-10(15)8-12(11)16/h4-5,8-9,13-14,17H,3,6-7H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 303.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 115387104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).