2-(cyanomethyl)-3,4-difluorobenzonitrile

C9H4F2N2 — CID 130896726

IUPAC2-(cyanomethyl)-3,4-difluorobenzonitrile
SMILESN#CCc1c(C#N)ccc(F)c1F
InChIInChI=1S/C9H4F2N2/c10-8-2-1-6(5-13)7(3-4-12)9(8)11/h1-2H,3H2
InChIKeyGVUPULJQBIJKLY-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.90
Rot. Bonds1

About 2-(cyanomethyl)-3,4-difluorobenzonitrile

2-(cyanomethyl)-3,4-difluorobenzonitrile (PubChem CID 130896726) has the molecular formula C9H4F2N2 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2-(cyanomethyl)-3,4-difluorobenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-3,4-difluorobenzonitrile
PubChem CID130896726
Molecular FormulaC9H4F2N2
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name2-(cyanomethyl)-3,4-difluorobenzonitrile
SMILESN#CCc1c(C#N)ccc(F)c1F
InChIInChI=1S/C9H4F2N2/c10-8-2-1-6(5-13)7(3-4-12)9(8)11/h1-2H,3H2
InChIKeyGVUPULJQBIJKLY-UHFFFAOYSA-N
XLogP1.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3,4-difluorobenzonitrile?
The IUPAC name of 2-(cyanomethyl)-3,4-difluorobenzonitrile (CID 130896726) is 2-(cyanomethyl)-3,4-difluorobenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-3,4-difluorobenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-3,4-difluorobenzonitrile is N#CCc1c(C#N)ccc(F)c1F.
What is the InChIKey of 2-(cyanomethyl)-3,4-difluorobenzonitrile?
The InChIKey is GVUPULJQBIJKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2/c10-8-2-1-6(5-13)7(3-4-12)9(8)11/h1-2H,3H2.
What are the key properties of 2-(cyanomethyl)-3,4-difluorobenzonitrile?
2-(cyanomethyl)-3,4-difluorobenzonitrile has a molecular weight of 178.14 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3,4-difluorobenzonitrile is sourced from PubChem (CID 130896726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).