3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile

C15H11BrF2N2 — CID 106263993

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1c(F)ccc(Br)c1F)c1cccc(C#N)c1
InChIInChI=1S/C15H11BrF2N2/c1-20(11-4-2-3-10(7-11)8-19)9-12-14(17)6-5-13(16)15(12)18/h2-7H,9H2,1H3
InChIKeyPGNUTKGHUWAQGD-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.24
Rot. Bonds3

About 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile

3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile (PubChem CID 106263993) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile
PubChem CID106263993
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1c(F)ccc(Br)c1F)c1cccc(C#N)c1
InChIInChI=1S/C15H11BrF2N2/c1-20(11-4-2-3-10(7-11)8-19)9-12-14(17)6-5-13(16)15(12)18/h2-7H,9H2,1H3
InChIKeyPGNUTKGHUWAQGD-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-methylaniline
CID 106268356
3-[(2-amino-6-bromophenyl)methyl-methylamino]benzonitrile
CID 62970427
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
3-[(3-amino-4-bromophenyl)methyl-methylamino]benzonitrile
CID 115557175
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile
CID 106263980
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 62982958
3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
CID 115980579
1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile
CID 106266361
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
CID 62981339

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile (CID 106263993) is 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile is CN(Cc1c(F)ccc(Br)c1F)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile?
The InChIKey is PGNUTKGHUWAQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-20(11-4-2-3-10(7-11)8-19)9-12-14(17)6-5-13(16)15(12)18/h2-7H,9H2,1H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile?
3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 106263993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).