2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile

C15H12BrFN2 — CID 107927887

IUPAC2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile
SMILESCc1ccc(Nc2cc(F)c(Br)cc2C)c(C#N)c1
InChIInChI=1S/C15H12BrFN2/c1-9-3-4-14(11(5-9)8-18)19-15-7-13(17)12(16)6-10(15)2/h3-7,19H,1-2H3
InChIKeyLCIAFVMTKWHRMY-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.82
Rot. Bonds2

About 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile

2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile (PubChem CID 107927887) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile
PubChem CID107927887
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile
SMILESCc1ccc(Nc2cc(F)c(Br)cc2C)c(C#N)c1
InChIInChI=1S/C15H12BrFN2/c1-9-3-4-14(11(5-9)8-18)19-15-7-13(17)12(16)6-10(15)2/h3-7,19H,1-2H3
InChIKeyLCIAFVMTKWHRMY-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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Related Compounds

4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
CID 107612099
2-(5-chloro-2-methylanilino)-5-methylbenzonitrile
CID 114016776
2-(2,5-dibromoanilino)-5-methylbenzonitrile
CID 114016820
2-(2-fluoro-5-methoxyanilino)-5-methylbenzonitrile
CID 107927648
5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 107927707
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(2-chloro-4-fluoroanilino)-5-methylbenzonitrile
CID 107927006
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile?
The IUPAC name of 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile (CID 107927887) is 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile is Cc1ccc(Nc2cc(F)c(Br)cc2C)c(C#N)c1.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile?
The InChIKey is LCIAFVMTKWHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-9-3-4-14(11(5-9)8-18)19-15-7-13(17)12(16)6-10(15)2/h3-7,19H,1-2H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile?
2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile 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-5-fluoro-2-methylanilino)-5-methylbenzonitrile is sourced from PubChem (CID 107927887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).