2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile

C13H13FN4 — CID 78911727

IUPAC2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
SMILESCN(Cc1nccn1C)c1cccc(F)c1C#N
InChIInChI=1S/C13H13FN4/c1-17-7-6-16-13(17)9-18(2)12-5-3-4-11(14)10(12)8-15/h3-7H,9H2,1-2H3
InChIKeyBVRGWRLUFMBGBT-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.07
Rot. Bonds3

About 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile

2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile (PubChem CID 78911727) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
PubChem CID78911727
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
SMILESCN(Cc1nccn1C)c1cccc(F)c1C#N
InChIInChI=1S/C13H13FN4/c1-17-7-6-16-13(17)9-18(2)12-5-3-4-11(14)10(12)8-15/h3-7H,9H2,1-2H3
InChIKeyBVRGWRLUFMBGBT-UHFFFAOYSA-N
XLogP2.07
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile (CID 78911727) is 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile is CN(Cc1nccn1C)c1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile?
The InChIKey is BVRGWRLUFMBGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-17-7-6-16-13(17)9-18(2)12-5-3-4-11(14)10(12)8-15/h3-7H,9H2,1-2H3.
What are the key properties of 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile?
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 78911727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).