4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine

C16H27FN2O — CID 115566269

IUPAC4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
SMILESCCCCCCCCNc1cc(OCC)c(F)cc1N
InChIInChI=1S/C16H27FN2O/c1-3-5-6-7-8-9-10-19-15-12-16(20-4-2)13(17)11-14(15)18/h11-12,19H,3-10,18H2,1-2H3
InChIKeyQKHLFXORCHXUEJ-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.58
Rot. Bonds10

About 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine (PubChem CID 115566269) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
PubChem CID115566269
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
SMILESCCCCCCCCNc1cc(OCC)c(F)cc1N
InChIInChI=1S/C16H27FN2O/c1-3-5-6-7-8-9-10-19-15-12-16(20-4-2)13(17)11-14(15)18/h11-12,19H,3-10,18H2,1-2H3
InChIKeyQKHLFXORCHXUEJ-UHFFFAOYSA-N
XLogP4.58
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-chloro-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 114089067
4-ethoxy-5-fluoro-2-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63593924
4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426443
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-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
CID 113493863
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
4-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine (CID 115566269) is 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine is CCCCCCCCNc1cc(OCC)c(F)cc1N.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine?
The InChIKey is QKHLFXORCHXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-3-5-6-7-8-9-10-19-15-12-16(20-4-2)13(17)11-14(15)18/h11-12,19H,3-10,18H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine has a molecular weight of 282.40 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine is sourced from PubChem (CID 115566269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).