4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile

C15H11BrF2N2 — CID 107083026

IUPAC4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1c(F)cc(CBr)cc1F
InChIInChI=1S/C15H11BrF2N2/c1-20(12-4-2-10(9-19)3-5-12)15-13(17)6-11(8-16)7-14(15)18/h2-7H,8H2,1H3
InChIKeyKZWGAMYGCVKRGX-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.50
Rot. Bonds3

About 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile

4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile (PubChem CID 107083026) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
PubChem CID107083026
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1c(F)cc(CBr)cc1F
InChIInChI=1S/C15H11BrF2N2/c1-20(12-4-2-10(9-19)3-5-12)15-13(17)6-11(8-16)7-14(15)18/h2-7H,8H2,1H3
InChIKeyKZWGAMYGCVKRGX-UHFFFAOYSA-N
XLogP4.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(N,4-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283762
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(3-methylphenyl)aniline
CID 107082587
3-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 63075668
3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
CID 81283403
4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
CID 106530433
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
CID 104606073
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
CID 79727609
4-[(2,5-difluorophenyl)methyl-methylamino]benzonitrile
CID 62981738
4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
CID 63593061
4-[2-(1-aminoethyl)-3-fluoro-N-methylanilino]benzonitrile
CID 62970392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile?
The IUPAC name of 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile (CID 107083026) is 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile is CN(c1ccc(C#N)cc1)c1c(F)cc(CBr)cc1F.
What is the InChIKey of 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile?
The InChIKey is KZWGAMYGCVKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-20(12-4-2-10(9-19)3-5-12)15-13(17)6-11(8-16)7-14(15)18/h2-7H,8H2,1H3.
What are the key properties of 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile?
4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile is sourced from PubChem (CID 107083026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).