4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile

C11H5F3N2O — CID 171031218

IUPAC4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C=O)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H5F3N2O/c12-11(13,14)10-4-8(5-16)9(6-17)3-7(10)1-2-15/h3-4,6H,1H2
InChIKeyVKTOTXGQSKOIRD-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.46
Rot. Bonds2

About 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile

4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile (PubChem CID 171031218) has the molecular formula C11H5F3N2O and a molecular weight of 238.17 g/mol. Its IUPAC name is 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
PubChem CID171031218
Molecular FormulaC11H5F3N2O
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Name4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C=O)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H5F3N2O/c12-11(13,14)10-4-8(5-16)9(6-17)3-7(10)1-2-15/h3-4,6H,1H2
InChIKeyVKTOTXGQSKOIRD-UHFFFAOYSA-N
XLogP2.46
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(cyanomethyl)-2-formyl-5-methylbenzonitrile
CID 171018460
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
CID 134658301
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171031221
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-[2-formyl-5-nitro-3-(trifluoromethyl)phenyl]acetonitrile
CID 171015508
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile (CID 171031218) is 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile is N#CCc1cc(C=O)c(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is VKTOTXGQSKOIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O/c12-11(13,14)10-4-8(5-16)9(6-17)3-7(10)1-2-15/h3-4,6H,1H2.
What are the key properties of 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile?
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 238.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).