4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine

C13H20BrFN2O3 — CID 126673823

IUPAC4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine
SMILESCCOC(CCOc1cc(Br)c(F)c(N)c1N)OCC
InChIInChI=1S/C13H20BrFN2O3/c1-3-18-10(19-4-2)5-6-20-9-7-8(14)11(15)13(17)12(9)16/h7,10H,3-6,16-17H2,1-2H3
InChIKeyNLXYWDCKVINVFY-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.92
Rot. Bonds8

About 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine

4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine (PubChem CID 126673823) has the molecular formula C13H20BrFN2O3 and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine
PubChem CID126673823
Molecular FormulaC13H20BrFN2O3
Molecular Weight351.22 g/mol
Exact Mass350.06
IUPAC Name4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine
SMILESCCOC(CCOc1cc(Br)c(F)c(N)c1N)OCC
InChIInChI=1S/C13H20BrFN2O3/c1-3-18-10(19-4-2)5-6-20-9-7-8(14)11(15)13(17)12(9)16/h7,10H,3-6,16-17H2,1-2H3
InChIKeyNLXYWDCKVINVFY-UHFFFAOYSA-N
XLogP2.92
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-6-fluoro-3-methoxybenzene-1,2-diamine hydrochloride
CID 165943602
3-Bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline
CID 126673721
4-Bromo-3-fluoro-6-methoxybenzene-1,2-diamine
CID 126673825
4-Bromo-6-[2-(dimethylamino)ethoxy]-3-fluorobenzene-1,2-diamine
CID 156868293
4-Bromo-6-fluoro-3-methoxybenzene-1,2-diamine
CID 163251693
3-Fluoro-6-methoxy-4-(methylidene-lambda3-bromanyl)benzene-1,2-diamine
CID 163849395
5-Bromo-3-(2,4-difluorophenoxy)benzene-1,2-diamine
CID 167433288
5-Bromo-3-methoxybenzene-1,2-diamine
CID 50879057
5-Bromo-3-(2-methoxyethoxy)-1,2-benzenediamine
CID 122419545
4-Bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline
CID 126673762
5-Bromo-3-(3,3-dimethoxypropoxy)benzene-1,2-diamine
CID 126673790
5-Bromo-3-(2-trimethylsilylethoxymethoxy)benzene-1,2-diamine
CID 140775426

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine (CID 126673823) is 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine is CCOC(CCOc1cc(Br)c(F)c(N)c1N)OCC.
What is the InChIKey of 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine?
The InChIKey is NLXYWDCKVINVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O3/c1-3-18-10(19-4-2)5-6-20-9-7-8(14)11(15)13(17)12(9)16/h7,10H,3-6,16-17H2,1-2H3.
What are the key properties of 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine?
4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine has a molecular weight of 351.22 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(3,3-diethoxypropoxy)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 126673823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).