2-(2,5-difluoro-3-formylphenyl)acetonitrile

C9H5F2NO — CID 171009879

IUPAC2-(2,5-difluoro-3-formylphenyl)acetonitrile
SMILESN#CCc1cc(F)cc(C=O)c1F
InChIInChI=1S/C9H5F2NO/c10-8-3-6(1-2-12)9(11)7(4-8)5-13/h3-5H,1H2
InChIKeyFDWQTUBBZNDDKN-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.84
Rot. Bonds2

About 2-(2,5-difluoro-3-formylphenyl)acetonitrile

2-(2,5-difluoro-3-formylphenyl)acetonitrile (PubChem CID 171009879) has the molecular formula C9H5F2NO and a molecular weight of 181.14 g/mol. Its IUPAC name is 2-(2,5-difluoro-3-formylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-difluoro-3-formylphenyl)acetonitrile
PubChem CID171009879
Molecular FormulaC9H5F2NO
Molecular Weight181.14 g/mol
Exact Mass181.03
IUPAC Name2-(2,5-difluoro-3-formylphenyl)acetonitrile
SMILESN#CCc1cc(F)cc(C=O)c1F
InChIInChI=1S/C9H5F2NO/c10-8-3-6(1-2-12)9(11)7(4-8)5-13/h3-5H,1H2
InChIKeyFDWQTUBBZNDDKN-UHFFFAOYSA-N
XLogP1.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoro-3-formylphenyl)acetonitrile?
The IUPAC name of 2-(2,5-difluoro-3-formylphenyl)acetonitrile (CID 171009879) is 2-(2,5-difluoro-3-formylphenyl)acetonitrile.
What is the SMILES notation for 2-(2,5-difluoro-3-formylphenyl)acetonitrile?
The canonical SMILES for 2-(2,5-difluoro-3-formylphenyl)acetonitrile is N#CCc1cc(F)cc(C=O)c1F.
What is the InChIKey of 2-(2,5-difluoro-3-formylphenyl)acetonitrile?
The InChIKey is FDWQTUBBZNDDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO/c10-8-3-6(1-2-12)9(11)7(4-8)5-13/h3-5H,1H2.
What are the key properties of 2-(2,5-difluoro-3-formylphenyl)acetonitrile?
2-(2,5-difluoro-3-formylphenyl)acetonitrile has a molecular weight of 181.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluoro-3-formylphenyl)acetonitrile is sourced from PubChem (CID 171009879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).