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

C15H11Br2FN2 — CID 28991488

IUPAC4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1cc(Br)c(NCc2ccc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C15H11Br2FN2/c1-9-4-12(16)15(13(17)5-9)20-8-11-3-2-10(7-19)6-14(11)18/h2-6,20H,8H2,1H3
InChIKeyGLZWODLNLQPRMW-UHFFFAOYSA-N
MW398.07 g/mol
LogP5.14
Rot. Bonds3

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

4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile (PubChem CID 28991488) has the molecular formula C15H11Br2FN2 and a molecular weight of 398.07 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
PubChem CID28991488
Molecular FormulaC15H11Br2FN2
Molecular Weight398.07 g/mol
Exact Mass395.93
IUPAC Name4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1cc(Br)c(NCc2ccc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C15H11Br2FN2/c1-9-4-12(16)15(13(17)5-9)20-8-11-3-2-10(7-19)6-14(11)18/h2-6,20H,8H2,1H3
InChIKeyGLZWODLNLQPRMW-UHFFFAOYSA-N
XLogP5.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.07
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
CID 80999969
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile (CID 28991488) is 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile is Cc1cc(Br)c(NCc2ccc(C#N)cc2F)c(Br)c1.
What is the InChIKey of 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is GLZWODLNLQPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FN2/c1-9-4-12(16)15(13(17)5-9)20-8-11-3-2-10(7-19)6-14(11)18/h2-6,20H,8H2,1H3.
What are the key properties of 4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 398.07 g/mol, XLogP of 5.14, 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-fluorobenzonitrile is sourced from PubChem (CID 28991488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).