N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

C16H24FNS2 — CID 115387355

IUPACN-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1F)C1SCCSC1C
InChIInChI=1S/C16H24FNS2/c1-3-8-18-15(16-12(2)19-9-10-20-16)11-13-6-4-5-7-14(13)17/h4-7,12,15-16,18H,3,8-11H2,1-2H3
InChIKeyYFPPMAGMYXMYIT-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.97
Rot. Bonds6

About N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 115387355) has the molecular formula C16H24FNS2 and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID115387355
Molecular FormulaC16H24FNS2
Molecular Weight313.51 g/mol
Exact Mass313.13
IUPAC NameN-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1F)C1SCCSC1C
InChIInChI=1S/C16H24FNS2/c1-3-8-18-15(16-12(2)19-9-10-20-16)11-13-6-4-5-7-14(13)17/h4-7,12,15-16,18H,3,8-11H2,1-2H3
InChIKeyYFPPMAGMYXMYIT-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
2-(2,3-difluorophenyl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387174
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
N-[1-cyclobutyl-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 61063838
2-(2,3-difluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386935
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387274
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
N-[2-(2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 114825874
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 112643526
[2-(2-bromo-3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259504
N-[1-(2-ethylcyclohexyl)-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 63863279

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (CID 115387355) is N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccccc1F)C1SCCSC1C.
What is the InChIKey of N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is YFPPMAGMYXMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNS2/c1-3-8-18-15(16-12(2)19-9-10-20-16)11-13-6-4-5-7-14(13)17/h4-7,12,15-16,18H,3,8-11H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115387355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).