4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile

C15H10Br2F2N2 — CID 107037762

IUPAC4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
SMILESCc1cc(Br)c(NCc2c(F)cc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C15H10Br2F2N2/c1-8-2-11(16)15(12(17)3-8)21-7-10-13(18)4-9(6-20)5-14(10)19/h2-5,21H,7H2,1H3
InChIKeyFWCPJFUHRWMWDO-UHFFFAOYSA-N
MW416.06 g/mol
LogP5.28
Rot. Bonds3

About 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile

4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037762) has the molecular formula C15H10Br2F2N2 and a molecular weight of 416.06 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037762
Molecular FormulaC15H10Br2F2N2
Molecular Weight416.06 g/mol
Exact Mass413.92
IUPAC Name4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
SMILESCc1cc(Br)c(NCc2c(F)cc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C15H10Br2F2N2/c1-8-2-11(16)15(12(17)3-8)21-7-10-13(18)4-9(6-20)5-14(10)19/h2-5,21H,7H2,1H3
InChIKeyFWCPJFUHRWMWDO-UHFFFAOYSA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.06
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107143611
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile (CID 107037762) is 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile is Cc1cc(Br)c(NCc2c(F)cc(C#N)cc2F)c(Br)c1.
What is the InChIKey of 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is FWCPJFUHRWMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2F2N2/c1-8-2-11(16)15(12(17)3-8)21-7-10-13(18)4-9(6-20)5-14(10)19/h2-5,21H,7H2,1H3.
What are the key properties of 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile?
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 416.06 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).