3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile

C15H12BrFN2 — CID 102816970

IUPAC3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C15H12BrFN2/c1-2-11-7-12(16)3-4-15(11)19-14-6-10(9-18)5-13(17)8-14/h3-8,19H,2H2,1H3
InChIKeySHZMOELVRYZUJK-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.77
Rot. Bonds3

About 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile

3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile (PubChem CID 102816970) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
PubChem CID102816970
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C15H12BrFN2/c1-2-11-7-12(16)3-4-15(11)19-14-6-10(9-18)5-13(17)8-14/h3-8,19H,2H2,1H3
InChIKeySHZMOELVRYZUJK-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

4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
3-(2,6-diethylanilino)-5-fluorobenzonitrile
CID 102814879
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea
CID 81288018
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
CID 81292836
3-bromo-5-(2-propylanilino)benzonitrile
CID 102815771
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
CID 104716967
N-(4-bromo-2-ethylphenyl)-2,3,5,6-tetrafluoropyridin-4-amine
CID 81289293
N-(4-bromo-2-ethylphenyl)-3-cyanobenzenesulfonamide
CID 80970330

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile (CID 102816970) is 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile is CCc1cc(Br)ccc1Nc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile?
The InChIKey is SHZMOELVRYZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-2-11-7-12(16)3-4-15(11)19-14-6-10(9-18)5-13(17)8-14/h3-8,19H,2H2,1H3.
What are the key properties of 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile?
3-(4-bromo-2-ethylanilino)-5-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 3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 102816970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).