2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile

C15H11Br2FN2 — CID 107533888

IUPAC2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11Br2FN2/c1-2-9-7-11(16)4-6-12(9)20-13-5-3-10(8-19)14(17)15(13)18/h3-7,20H,2H2,1H3
InChIKeyQZKHBXHCYUBTKJ-UHFFFAOYSA-N
MW398.07 g/mol
LogP5.53
Rot. Bonds3

About 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile

2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile (PubChem CID 107533888) has the molecular formula C15H11Br2FN2 and a molecular weight of 398.07 g/mol. Its IUPAC name is 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
PubChem CID107533888
Molecular FormulaC15H11Br2FN2
Molecular Weight398.07 g/mol
Exact Mass395.93
IUPAC Name2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11Br2FN2/c1-2-9-7-11(16)4-6-12(9)20-13-5-3-10(8-19)14(17)15(13)18/h3-7,20H,2H2,1H3
InChIKeyQZKHBXHCYUBTKJ-UHFFFAOYSA-N
XLogP5.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.07
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
CID 81292836
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
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3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 107533146
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
N-(4-bromo-2-ethylphenyl)-2,3,5,6-tetrafluoropyridin-4-amine
CID 81289293
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
CID 107635251

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile (CID 107533888) is 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile is CCc1cc(Br)ccc1Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
The InChIKey is QZKHBXHCYUBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FN2/c1-2-9-7-11(16)4-6-12(9)20-13-5-3-10(8-19)14(17)15(13)18/h3-7,20H,2H2,1H3.
What are the key properties of 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile has a molecular weight of 398.07 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107533888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).