1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine

C13H16F3NOS2 — CID 103744771

IUPAC1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESFC(F)(F)Oc1cccc(CNCC2CSCCS2)c1
InChIInChI=1S/C13H16F3NOS2/c14-13(15,16)18-11-3-1-2-10(6-11)7-17-8-12-9-19-4-5-20-12/h1-3,6,12,17H,4-5,7-9H2
InChIKeyQZDXFLISFQPACY-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.52
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine

1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (PubChem CID 103744771) has the molecular formula C13H16F3NOS2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
PubChem CID103744771
Molecular FormulaC13H16F3NOS2
Molecular Weight323.41 g/mol
Exact Mass323.06
IUPAC Name1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESFC(F)(F)Oc1cccc(CNCC2CSCCS2)c1
InChIInChI=1S/C13H16F3NOS2/c14-13(15,16)18-11-3-1-2-10(6-11)7-17-8-12-9-19-4-5-20-12/h1-3,6,12,17H,4-5,7-9H2
InChIKeyQZDXFLISFQPACY-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine with MolForge

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Related Compounds

4-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 106127419
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
1-(oxan-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103643870
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 68777875
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 107104503
1-[3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (CID 103744771) is 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is FC(F)(F)Oc1cccc(CNCC2CSCCS2)c1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
The InChIKey is QZDXFLISFQPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS2/c14-13(15,16)18-11-3-1-2-10(6-11)7-17-8-12-9-19-4-5-20-12/h1-3,6,12,17H,4-5,7-9H2.
What are the key properties of 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine?
1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine has a molecular weight of 323.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 103744771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).