1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine

C14H26F3NS2 — CID 115517599

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
SMILESCCCNC(CCCC(F)(F)F)C1SCCSC1CC
InChIInChI=1S/C14H26F3NS2/c1-3-8-18-11(6-5-7-14(15,16)17)13-12(4-2)19-9-10-20-13/h11-13,18H,3-10H2,1-2H3
InChIKeyYWYCZCRAWGEKDX-UHFFFAOYSA-N
MW329.50 g/mol
LogP4.71
Rot. Bonds8

About 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine

1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine (PubChem CID 115517599) has the molecular formula C14H26F3NS2 and a molecular weight of 329.50 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
PubChem CID115517599
Molecular FormulaC14H26F3NS2
Molecular Weight329.50 g/mol
Exact Mass329.15
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
SMILESCCCNC(CCCC(F)(F)F)C1SCCSC1CC
InChIInChI=1S/C14H26F3NS2/c1-3-8-18-11(6-5-7-14(15,16)17)13-12(4-2)19-9-10-20-13/h11-13,18H,3-10H2,1-2H3
InChIKeyYWYCZCRAWGEKDX-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593
1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
CID 115388185
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 114856771
1-(3-ethyl-1,4-dithian-2-yl)-4,4,4-trifluorobutan-1-ol
CID 115386461
N-[2-ethoxy-1-(3-ethyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 113299761
1-(3-bicyclo[3.1.0]hexanyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023867
5,5,5-trifluoro-1-(2-methylcyclopentyl)-N-propylpentan-1-amine
CID 107190458
1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
CID 115387777
1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115388166
1-(3-ethyl-1,4-dithian-2-yl)nonylhydrazine
CID 105259853
[5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)pentyl]hydrazine
CID 105259546
4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine
CID 80626408

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine (CID 115517599) is 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine is CCCNC(CCCC(F)(F)F)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The InChIKey is YWYCZCRAWGEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NS2/c1-3-8-18-11(6-5-7-14(15,16)17)13-12(4-2)19-9-10-20-13/h11-13,18H,3-10H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine has a molecular weight of 329.50 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine is sourced from PubChem (CID 115517599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).