2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine

C10H13F3N2OS — CID 114187380

IUPAC2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
SMILESCOc1cc(NCCSC(F)(F)F)ccc1N
InChIInChI=1S/C10H13F3N2OS/c1-16-9-6-7(2-3-8(9)14)15-4-5-17-10(11,12)13/h2-3,6,15H,4-5,14H2,1H3
InChIKeyWRCMSOSSDRHZMV-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.94
Rot. Bonds5

About 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine

2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine (PubChem CID 114187380) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
PubChem CID114187380
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
SMILESCOc1cc(NCCSC(F)(F)F)ccc1N
InChIInChI=1S/C10H13F3N2OS/c1-16-9-6-7(2-3-8(9)14)15-4-5-17-10(11,12)13/h2-3,6,15H,4-5,14H2,1H3
InChIKeyWRCMSOSSDRHZMV-UHFFFAOYSA-N
XLogP2.94
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 106426395
2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426314
2-methoxy-4-N-(6-methylsulfanylhexyl)benzene-1,4-diamine
CID 114124775
1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
CID 114187363
5-(4-amino-3-methoxyanilino)pentan-1-ol
CID 107316403
2-methoxy-4-N-(2,3,3-trimethylbutyl)benzene-1,4-diamine
CID 83142108
5-bromo-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 116615477
2-[3-(4-amino-3-methoxyanilino)propoxy]ethanol
CID 106308975
2-methoxy-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036754
2-methoxy-4-N-[4-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 63670108
2-methoxy-4-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,4-diamine
CID 102903600
4-N-[2-[cyclopentyl(methyl)amino]ethyl]-2-methoxybenzene-1,4-diamine
CID 63675933

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine (CID 114187380) is 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine is COc1cc(NCCSC(F)(F)F)ccc1N.
What is the InChIKey of 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
The InChIKey is WRCMSOSSDRHZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-16-9-6-7(2-3-8(9)14)15-4-5-17-10(11,12)13/h2-3,6,15H,4-5,14H2,1H3.
What are the key properties of 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine?
2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine has a molecular weight of 266.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 114187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).