4-(cyanomethyl)-3,5-difluorobenzonitrile

C9H4F2N2 — CID 118821709

IUPAC4-(cyanomethyl)-3,5-difluorobenzonitrile
SMILESN#CCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H4F2N2/c10-8-3-6(5-13)4-9(11)7(8)1-2-12/h3-4H,1H2
InChIKeyBHZDFIHGPACJJC-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.90
Rot. Bonds1

About 4-(cyanomethyl)-3,5-difluorobenzonitrile

4-(cyanomethyl)-3,5-difluorobenzonitrile (PubChem CID 118821709) has the molecular formula C9H4F2N2 and a molecular weight of 178.14 g/mol. Its IUPAC name is 4-(cyanomethyl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-3,5-difluorobenzonitrile
PubChem CID118821709
Molecular FormulaC9H4F2N2
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name4-(cyanomethyl)-3,5-difluorobenzonitrile
SMILESN#CCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H4F2N2/c10-8-3-6(5-13)4-9(11)7(8)1-2-12/h3-4H,1H2
InChIKeyBHZDFIHGPACJJC-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

3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
4-chloro-3,5-difluorobenzonitrile
CID 19612372
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile
CID 160735694
4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
CID 171014445
2-(4-ethoxy-2,6-difluorophenyl)acetonitrile
CID 46737617
4-(cyanomethyl)-2,5-difluorobenzene-1,3-dicarbonitrile
CID 169121751
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
2-(2,4-dibromo-6-fluorophenyl)acetonitrile
CID 2773983
3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267597
2-(2-fluoro-6-hydroxy-4-methylphenyl)acetonitrile
CID 171021297

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(cyanomethyl)-3,5-difluorobenzonitrile (CID 118821709) is 4-(cyanomethyl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(cyanomethyl)-3,5-difluorobenzonitrile is N#CCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-(cyanomethyl)-3,5-difluorobenzonitrile?
The InChIKey is BHZDFIHGPACJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2/c10-8-3-6(5-13)4-9(11)7(8)1-2-12/h3-4H,1H2.
What are the key properties of 4-(cyanomethyl)-3,5-difluorobenzonitrile?
4-(cyanomethyl)-3,5-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 4-(cyanomethyl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 118821709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).