5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile

C15H11BrF2N2O — CID 65468920

IUPAC5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2c(F)cc(Br)cc2F)cc1C#N
InChIInChI=1S/C15H11BrF2N2O/c1-21-14-3-2-9(4-10(14)7-19)8-20-15-12(17)5-11(16)6-13(15)18/h2-6,20H,8H2,1H3
InChIKeyXWUOANZOTKCZKG-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.22
Rot. Bonds4

About 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile

5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65468920) has the molecular formula C15H11BrF2N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
PubChem CID65468920
Molecular FormulaC15H11BrF2N2O
Molecular Weight353.17 g/mol
Exact Mass352.00
IUPAC Name5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2c(F)cc(Br)cc2F)cc1C#N
InChIInChI=1S/C15H11BrF2N2O/c1-21-14-3-2-9(4-10(14)7-19)8-20-15-12(17)5-11(16)6-13(15)18/h2-6,20H,8H2,1H3
InChIKeyXWUOANZOTKCZKG-UHFFFAOYSA-N
XLogP4.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 43332367

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile (CID 65468920) is 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2c(F)cc(Br)cc2F)cc1C#N.
What is the InChIKey of 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is XWUOANZOTKCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O/c1-21-14-3-2-9(4-10(14)7-19)8-20-15-12(17)5-11(16)6-13(15)18/h2-6,20H,8H2,1H3.
What are the key properties of 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile?
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 353.17 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65468920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).