1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine

C13H16F3NOS2 — CID 79973094

IUPAC1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESNC(Cc1ccc(OC(F)(F)F)cc1)C1CSCCS1
InChIInChI=1S/C13H16F3NOS2/c14-13(15,16)18-10-3-1-9(2-4-10)7-11(17)12-8-19-5-6-20-12/h1-4,11-12H,5-8,17H2
InChIKeyCCRAPEHKDGUFKP-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.30
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine

1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 79973094) has the molecular formula C13H16F3NOS2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
PubChem CID79973094
Molecular FormulaC13H16F3NOS2
Molecular Weight323.41 g/mol
Exact Mass323.06
IUPAC Name1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESNC(Cc1ccc(OC(F)(F)F)cc1)C1CSCCS1
InChIInChI=1S/C13H16F3NOS2/c14-13(15,16)18-10-3-1-9(2-4-10)7-11(17)12-8-19-5-6-20-12/h1-4,11-12H,5-8,17H2
InChIKeyCCRAPEHKDGUFKP-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 105136631
1-(2,2,3,3-tetramethylcyclopropyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843444
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
1-(1,4-dithian-2-yl)-2-(3-methylphenyl)ethanamine
CID 79971754
1-(4-methylthiomorpholin-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 103595709
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79971043
1-(1,4-dithian-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 79971404
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
2-(2-chloro-3-fluorophenyl)-1-(1,4-dithian-2-yl)ethanamine
CID 112653875
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 79492941
4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine (CID 79973094) is 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine is NC(Cc1ccc(OC(F)(F)F)cc1)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is CCRAPEHKDGUFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS2/c14-13(15,16)18-10-3-1-9(2-4-10)7-11(17)12-8-19-5-6-20-12/h1-4,11-12H,5-8,17H2.
What are the key properties of 1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 323.41 g/mol, XLogP of 3.30, 4 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)-2-[4-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 79973094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).