3-(cyanomethyl)-4,5-difluorobenzonitrile

C9H4F2N2 — CID 130868477

IUPAC3-(cyanomethyl)-4,5-difluorobenzonitrile
SMILESN#CCc1cc(C#N)cc(F)c1F
InChIInChI=1S/C9H4F2N2/c10-8-4-6(5-13)3-7(1-2-12)9(8)11/h3-4H,1H2
InChIKeyDVNDOPVPTHHSOT-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.90
Rot. Bonds1

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

3-(cyanomethyl)-4,5-difluorobenzonitrile (PubChem CID 130868477) has the molecular formula C9H4F2N2 and a molecular weight of 178.14 g/mol. Its IUPAC name is 3-(cyanomethyl)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-4,5-difluorobenzonitrile
PubChem CID130868477
Molecular FormulaC9H4F2N2
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name3-(cyanomethyl)-4,5-difluorobenzonitrile
SMILESN#CCc1cc(C#N)cc(F)c1F
InChIInChI=1S/C9H4F2N2/c10-8-4-6(5-13)3-7(1-2-12)9(8)11/h3-4H,1H2
InChIKeyDVNDOPVPTHHSOT-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-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
2-(5-bromo-2,3-difluorophenyl)acetonitrile
CID 84795160
2-(2,3-difluoro-5-hydroxyphenyl)acetonitrile
CID 118815281
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
CID 131537406
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
3-(dimethylamino)-4,5-difluorobenzonitrile
CID 115110886
2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
CID 84764644
6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-4,5-difluorobenzonitrile?
The IUPAC name of 3-(cyanomethyl)-4,5-difluorobenzonitrile (CID 130868477) is 3-(cyanomethyl)-4,5-difluorobenzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-4,5-difluorobenzonitrile?
The canonical SMILES for 3-(cyanomethyl)-4,5-difluorobenzonitrile is N#CCc1cc(C#N)cc(F)c1F.
What is the InChIKey of 3-(cyanomethyl)-4,5-difluorobenzonitrile?
The InChIKey is DVNDOPVPTHHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2/c10-8-4-6(5-13)3-7(1-2-12)9(8)11/h3-4H,1H2.
What are the key properties of 3-(cyanomethyl)-4,5-difluorobenzonitrile?
3-(cyanomethyl)-4,5-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 3-(cyanomethyl)-4,5-difluorobenzonitrile is sourced from PubChem (CID 130868477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).