1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine

C14H20F3NO2S — CID 103778096

IUPAC1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCCC(NCCSC(F)(F)F)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20F3NO2S/c1-4-11(18-7-8-21-14(15,16)17)10-5-6-12(19-2)13(9-10)20-3/h5-6,9,11,18H,4,7-8H2,1-3H3
InChIKeyJTVUDZHCJMVNNV-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.00
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine

1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (PubChem CID 103778096) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
PubChem CID103778096
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
SMILESCCC(NCCSC(F)(F)F)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20F3NO2S/c1-4-11(18-7-8-21-14(15,16)17)10-5-6-12(19-2)13(9-10)20-3/h5-6,9,11,18H,4,7-8H2,1-3H3
InChIKeyJTVUDZHCJMVNNV-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
CID 106427128
1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634495
4-[1-(3,4-dimethoxyphenyl)propylamino]butan-2-ol
CID 64912152
3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile
CID 43207726
N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115725943
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636259
1-(3,4-dimethoxyphenyl)-N-propylbutan-1-amine
CID 43494599
1-(3,4-dimethoxyphenyl)-N-(2-methoxypropyl)propan-1-amine
CID 102696299
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine
CID 147773142

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine (CID 103778096) is 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is CCC(NCCSC(F)(F)F)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is JTVUDZHCJMVNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-4-11(18-7-8-21-14(15,16)17)10-5-6-12(19-2)13(9-10)20-3/h5-6,9,11,18H,4,7-8H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine?
1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 323.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 103778096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).