4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile

C15H13BrFN3O — CID 107539524

IUPAC4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCOc2ccccc2N)c(F)c1Br
InChIInChI=1S/C15H13BrFN3O/c16-14-10(9-18)5-6-12(15(14)17)20-7-8-21-13-4-2-1-3-11(13)19/h1-6,20H,7-8,19H2
InChIKeyPWZOIVBVOLUJOI-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.53
Rot. Bonds5

About 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile

4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile (PubChem CID 107539524) has the molecular formula C15H13BrFN3O and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
PubChem CID107539524
Molecular FormulaC15H13BrFN3O
Molecular Weight350.19 g/mol
Exact Mass349.02
IUPAC Name4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCOc2ccccc2N)c(F)c1Br
InChIInChI=1S/C15H13BrFN3O/c16-14-10(9-18)5-6-12(15(14)17)20-7-8-21-13-4-2-1-3-11(13)19/h1-6,20H,7-8,19H2
InChIKeyPWZOIVBVOLUJOI-UHFFFAOYSA-N
XLogP3.53
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.53
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

2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
CID 114887508
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 107533545
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
2-[2-(2-aminophenoxy)ethylamino]-5-fluorobenzamide
CID 63673977
2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
CID 107537410

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile (CID 107539524) is 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(NCCOc2ccccc2N)c(F)c1Br.
What is the InChIKey of 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile?
The InChIKey is PWZOIVBVOLUJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O/c16-14-10(9-18)5-6-12(15(14)17)20-7-8-21-13-4-2-1-3-11(13)19/h1-6,20H,7-8,19H2.
What are the key properties of 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile?
4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile has a molecular weight of 350.19 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107539524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).