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

C11H6F3NO2 — CID 171012150

IUPAC2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)(F)F)c(C=O)cc1C#N
InChIInChI=1S/C11H6F3NO2/c1-6(17)9-3-10(11(12,13)14)8(5-16)2-7(9)4-15/h2-3,5H,1H3
InChIKeyYVIQPVXPGDRHBG-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.59
Rot. Bonds2

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

2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile (PubChem CID 171012150) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
PubChem CID171012150
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)(F)F)c(C=O)cc1C#N
InChIInChI=1S/C11H6F3NO2/c1-6(17)9-3-10(11(12,13)14)8(5-16)2-7(9)4-15/h2-3,5H,1H3
InChIKeyYVIQPVXPGDRHBG-UHFFFAOYSA-N
XLogP2.59
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.59
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

2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
CID 171009286
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
CID 134658301

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile (CID 171012150) is 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C(F)(F)F)c(C=O)cc1C#N.
What is the InChIKey of 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is YVIQPVXPGDRHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c1-6(17)9-3-10(11(12,13)14)8(5-16)2-7(9)4-15/h2-3,5H,1H3.
What are the key properties of 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile?
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 241.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171012150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).