4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile

C15H11BrF2N2 — CID 107574588

IUPAC4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile
SMILESCc1cc(Nc2c(F)cc(C#N)cc2F)cc(C)c1Br
InChIInChI=1S/C15H11BrF2N2/c1-8-3-11(4-9(2)14(8)16)20-15-12(17)5-10(7-19)6-13(15)18/h3-6,20H,1-2H3
InChIKeyXUEXOGFVBJZKGQ-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.96
Rot. Bonds2

About 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile

4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile (PubChem CID 107574588) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile
PubChem CID107574588
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile
SMILESCc1cc(Nc2c(F)cc(C#N)cc2F)cc(C)c1Br
InChIInChI=1S/C15H11BrF2N2/c1-8-3-11(4-9(2)14(8)16)20-15-12(17)5-10(7-19)6-13(15)18/h3-6,20H,1-2H3
InChIKeyXUEXOGFVBJZKGQ-UHFFFAOYSA-N
XLogP4.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
CID 81283533
4-(2,6-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283252
3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
CID 102817083
3,5-difluoro-4-(2-methylanilino)benzonitrile
CID 81283901
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
CID 81283463
N-[3-(4-cyano-2,6-difluoroanilino)phenyl]acetamide
CID 81287246
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
CID 81283181
3,5-difluoro-4-(2,3,4-trifluoroanilino)benzonitrile
CID 81283820

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile (CID 107574588) is 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile is Cc1cc(Nc2c(F)cc(C#N)cc2F)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile?
The InChIKey is XUEXOGFVBJZKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-8-3-11(4-9(2)14(8)16)20-15-12(17)5-10(7-19)6-13(15)18/h3-6,20H,1-2H3.
What are the key properties of 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile?
4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 107574588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).