4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine

C11H16BrFN2O — CID 66110295

IUPAC4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
SMILESCCOCCCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O/c1-2-16-5-3-4-15-11-7-9(13)8(12)6-10(11)14/h6-7,15H,2-5,14H2,1H3
InChIKeyNTRUBATWJJERGL-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.01
Rot. Bonds6

About 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine

4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine (PubChem CID 66110295) has the molecular formula C11H16BrFN2O and a molecular weight of 291.16 g/mol. Its IUPAC name is 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
PubChem CID66110295
Molecular FormulaC11H16BrFN2O
Molecular Weight291.16 g/mol
Exact Mass290.04
IUPAC Name4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
SMILESCCOCCCNc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O/c1-2-16-5-3-4-15-11-7-9(13)8(12)6-10(11)14/h6-7,15H,2-5,14H2,1H3
InChIKeyNTRUBATWJJERGL-UHFFFAOYSA-N
XLogP3.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine (CID 66110295) is 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine is CCOCCCNc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is NTRUBATWJJERGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O/c1-2-16-5-3-4-15-11-7-9(13)8(12)6-10(11)14/h6-7,15H,2-5,14H2,1H3.
What are the key properties of 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 291.16 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66110295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).