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

C15H12BrFN2 — CID 81292749

IUPAC4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1ccc(C#N)cc1F
InChIInChI=1S/C15H12BrFN2/c1-2-11-8-12(16)4-6-14(11)19-15-5-3-10(9-18)7-13(15)17/h3-8,19H,2H2,1H3
InChIKeyUIFYFELHSTVFEO-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.77
Rot. Bonds3

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

4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile (PubChem CID 81292749) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
PubChem CID81292749
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1ccc(C#N)cc1F
InChIInChI=1S/C15H12BrFN2/c1-2-11-8-12(16)4-6-14(11)19-15-5-3-10(9-18)7-13(15)17/h3-8,19H,2H2,1H3
InChIKeyUIFYFELHSTVFEO-UHFFFAOYSA-N
XLogP4.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
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2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
CID 81292836
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
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CID 104716967
1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea
CID 81288018
1-N-(4-bromo-2-ethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590606
N-(4-bromo-2-ethylphenyl)-3-cyanobenzenesulfonamide
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3-bromo-4-(2,4-dibromoanilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile (CID 81292749) is 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile is CCc1cc(Br)ccc1Nc1ccc(C#N)cc1F.
What is the InChIKey of 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
The InChIKey is UIFYFELHSTVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-2-11-8-12(16)4-6-14(11)19-15-5-3-10(9-18)7-13(15)17/h3-8,19H,2H2,1H3.
What are the key properties of 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile?
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 81292749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).