4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine

C13H19FN2OS — CID 114187280

IUPAC4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
SMILESC=CCSCCNc1cc(OCC)c(F)cc1N
InChIInChI=1S/C13H19FN2OS/c1-3-6-18-7-5-16-12-9-13(17-4-2)10(14)8-11(12)15/h3,8-9,16H,1,4-7,15H2,2H3
InChIKeyTZFCDCFNCQYIFW-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.14
Rot. Bonds8

About 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine (PubChem CID 114187280) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
PubChem CID114187280
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine
SMILESC=CCSCCNc1cc(OCC)c(F)cc1N
InChIInChI=1S/C13H19FN2OS/c1-3-6-18-7-5-16-12-9-13(17-4-2)10(14)8-11(12)15/h3,8-9,16H,1,4-7,15H2,2H3
InChIKeyTZFCDCFNCQYIFW-UHFFFAOYSA-N
XLogP3.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426443
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
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
2-N-[2-(cyclopenten-1-yl)ethyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 106166218
4-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine (CID 114187280) is 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine is C=CCSCCNc1cc(OCC)c(F)cc1N.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine?
The InChIKey is TZFCDCFNCQYIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-3-6-18-7-5-16-12-9-13(17-4-2)10(14)8-11(12)15/h3,8-9,16H,1,4-7,15H2,2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(2-prop-2-enylsulfanylethyl)benzene-1,2-diamine has a molecular weight of 270.37 g/mol, XLogP of 3.14, 8 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-prop-2-enylsulfanylethyl)benzene-1,2-diamine is sourced from PubChem (CID 114187280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).