2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine

C13H18F3NOS2 — CID 116627082

IUPAC2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(SCCSC(F)(F)F)c1
InChIInChI=1S/C13H18F3NOS2/c1-18-6-5-17-10-11-3-2-4-12(9-11)19-7-8-20-13(14,15)16/h2-4,9,17H,5-8,10H2,1H3
InChIKeyOJWXFRZLDHXADQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.77
Rot. Bonds9

About 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine

2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 116627082) has the molecular formula C13H18F3NOS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
PubChem CID116627082
Molecular FormulaC13H18F3NOS2
Molecular Weight325.42 g/mol
Exact Mass325.08
IUPAC Name2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1cccc(SCCSC(F)(F)F)c1
InChIInChI=1S/C13H18F3NOS2/c1-18-6-5-17-10-11-3-2-4-12(9-11)19-7-8-20-13(14,15)16/h2-4,9,17H,5-8,10H2,1H3
InChIKeyOJWXFRZLDHXADQ-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.77
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

2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142
3-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethylpropanamide
CID 66349314
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66348917
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
CID 66347565
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187455
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148
N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
CID 66348029
N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 66349113

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine (CID 116627082) is 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine is COCCNCc1cccc(SCCSC(F)(F)F)c1.
What is the InChIKey of 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is OJWXFRZLDHXADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS2/c1-18-6-5-17-10-11-3-2-4-12(9-11)19-7-8-20-13(14,15)16/h2-4,9,17H,5-8,10H2,1H3.
What are the key properties of 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine?
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 325.42 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 116627082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).