5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile

C15H12BrFN2O — CID 65336157

IUPAC5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(F)cc2Br)cc1C#N
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-2-10(6-11(15)8-18)9-19-14-4-3-12(17)7-13(14)16/h2-7,19H,9H2,1H3
InChIKeyJIWJOZRRGLHWGL-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.08
Rot. Bonds4

About 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile

5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65336157) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
PubChem CID65336157
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(F)cc2Br)cc1C#N
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-2-10(6-11(15)8-18)9-19-14-4-3-12(17)7-13(14)16/h2-7,19H,9H2,1H3
InChIKeyJIWJOZRRGLHWGL-UHFFFAOYSA-N
XLogP4.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxyphenol
CID 28939098
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile (CID 65336157) is 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2ccc(F)cc2Br)cc1C#N.
What is the InChIKey of 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is JIWJOZRRGLHWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-15-5-2-10(6-11(15)8-18)9-19-14-4-3-12(17)7-13(14)16/h2-7,19H,9H2,1H3.
What are the key properties of 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65336157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).