2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile

C15H12BrFN2 — CID 65468036

IUPAC2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H12BrFN2/c1-9-5-12(16)6-10(2)15(9)19-14-4-3-13(17)7-11(14)8-18/h3-7,19H,1-2H3
InChIKeyYFNCTTYJQMBJIX-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.82
Rot. Bonds2

About 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile

2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile (PubChem CID 65468036) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile
PubChem CID65468036
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H12BrFN2/c1-9-5-12(16)6-10(2)15(9)19-14-4-3-13(17)7-11(14)8-18/h3-7,19H,1-2H3
InChIKeyYFNCTTYJQMBJIX-UHFFFAOYSA-N
XLogP4.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile (CID 65468036) is 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile is Cc1cc(Br)cc(C)c1Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile?
The InChIKey is YFNCTTYJQMBJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-9-5-12(16)6-10(2)15(9)19-14-4-3-13(17)7-11(14)8-18/h3-7,19H,1-2H3.
What are the key properties of 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile?
2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 65468036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).