6-(cyanomethyl)-2,3-difluorobenzonitrile

C9H4F2N2 — CID 119021855

IUPAC6-(cyanomethyl)-2,3-difluorobenzonitrile
SMILESN#CCc1ccc(F)c(F)c1C#N
InChIInChI=1S/C9H4F2N2/c10-8-2-1-6(3-4-12)7(5-13)9(8)11/h1-2H,3H2
InChIKeyJYFYDBFRMUUHQK-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.90
Rot. Bonds1

About 6-(cyanomethyl)-2,3-difluorobenzonitrile

6-(cyanomethyl)-2,3-difluorobenzonitrile (PubChem CID 119021855) has the molecular formula C9H4F2N2 and a molecular weight of 178.14 g/mol. Its IUPAC name is 6-(cyanomethyl)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name6-(cyanomethyl)-2,3-difluorobenzonitrile
PubChem CID119021855
Molecular FormulaC9H4F2N2
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name6-(cyanomethyl)-2,3-difluorobenzonitrile
SMILESN#CCc1ccc(F)c(F)c1C#N
InChIInChI=1S/C9H4F2N2/c10-8-2-1-6(3-4-12)7(5-13)9(8)11/h1-2H,3H2
InChIKeyJYFYDBFRMUUHQK-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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Related Compounds

6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
formyl fluoride;2,3,6-trifluorobenzonitrile
CID 174393196
2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile
CID 130820715
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
CID 168906625
CID 168906625
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
2,3-difluoro-6-propan-2-ylbenzonitrile
CID 59589200

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-2,3-difluorobenzonitrile?
The IUPAC name of 6-(cyanomethyl)-2,3-difluorobenzonitrile (CID 119021855) is 6-(cyanomethyl)-2,3-difluorobenzonitrile.
What is the SMILES notation for 6-(cyanomethyl)-2,3-difluorobenzonitrile?
The canonical SMILES for 6-(cyanomethyl)-2,3-difluorobenzonitrile is N#CCc1ccc(F)c(F)c1C#N.
What is the InChIKey of 6-(cyanomethyl)-2,3-difluorobenzonitrile?
The InChIKey is JYFYDBFRMUUHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2/c10-8-2-1-6(3-4-12)7(5-13)9(8)11/h1-2H,3H2.
What are the key properties of 6-(cyanomethyl)-2,3-difluorobenzonitrile?
6-(cyanomethyl)-2,3-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 6-(cyanomethyl)-2,3-difluorobenzonitrile is sourced from PubChem (CID 119021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).