4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine

C11H14F4N2OS — CID 106426443

IUPAC4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
SMILESCCOc1cc(NCCSC(F)(F)F)c(N)cc1F
InChIInChI=1S/C11H14F4N2OS/c1-2-18-10-6-9(8(16)5-7(10)12)17-3-4-19-11(13,14)15/h5-6,17H,2-4,16H2,1H3
InChIKeyQDCTWSLKJWEFGJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.47
Rot. Bonds6

About 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine (PubChem CID 106426443) has the molecular formula C11H14F4N2OS and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
PubChem CID106426443
Molecular FormulaC11H14F4N2OS
Molecular Weight298.31 g/mol
Exact Mass298.08
IUPAC Name4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
SMILESCCOc1cc(NCCSC(F)(F)F)c(N)cc1F
InChIInChI=1S/C11H14F4N2OS/c1-2-18-10-6-9(8(16)5-7(10)12)17-3-4-19-11(13,14)15/h5-6,17H,2-4,16H2,1H3
InChIKeyQDCTWSLKJWEFGJ-UHFFFAOYSA-N
XLogP3.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.47
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

4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
CID 114187280
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
CID 113493863
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
4-fluoro-5-iodo-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426519
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
4-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
1-(2-amino-5-ethoxy-4-fluoroanilino)-2-methylpentan-2-ol
CID 106290189

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine (CID 106426443) is 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine is CCOc1cc(NCCSC(F)(F)F)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
The InChIKey is QDCTWSLKJWEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2OS/c1-2-18-10-6-9(8(16)5-7(10)12)17-3-4-19-11(13,14)15/h5-6,17H,2-4,16H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine has a molecular weight of 298.31 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106426443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).