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

C11H5F3N2O — CID 171031221

IUPAC3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)cc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H5F3N2O/c12-11(13,14)10-8(1-2-15)3-7(5-16)4-9(10)6-17/h3-4,6H,1H2
InChIKeyBMNHDCALURWPGZ-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.46
Rot. Bonds2

About 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile

3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile (PubChem CID 171031221) has the molecular formula C11H5F3N2O and a molecular weight of 238.17 g/mol. Its IUPAC name is 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
PubChem CID171031221
Molecular FormulaC11H5F3N2O
Molecular Weight238.17 g/mol
Exact Mass238.04
IUPAC Name3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)cc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H5F3N2O/c12-11(13,14)10-8(1-2-15)3-7(5-16)4-9(10)6-17/h3-4,6H,1H2
InChIKeyBMNHDCALURWPGZ-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

3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 170996563
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009
3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile (CID 171031221) is 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile is N#CCc1cc(C#N)cc(C=O)c1C(F)(F)F.
What is the InChIKey of 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is BMNHDCALURWPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O/c12-11(13,14)10-8(1-2-15)3-7(5-16)4-9(10)6-17/h3-4,6H,1H2.
What are the key properties of 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile?
3-(cyanomethyl)-5-formyl-4-(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 3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).