2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile

C11H8F3NO2 — CID 63320695

IUPAC2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-7(5-15)17-10-3-2-8(6-16)4-9(10)11(12,13)14/h2-4,6-7H,1H3
InChIKeyUIJCLGDBOHYOSM-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.81
Rot. Bonds3

About 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile

2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile (PubChem CID 63320695) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile
PubChem CID63320695
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-7(5-15)17-10-3-2-8(6-16)4-9(10)11(12,13)14/h2-4,6-7H,1H3
InChIKeyUIJCLGDBOHYOSM-UHFFFAOYSA-N
XLogP2.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.81
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-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
CID 155413585
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
[4-formyl-2-(trifluoromethyl)phenyl] dihydrogen phosphate
CID 139533143
4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
CID 155570792
2-[4-formyl-2-(trifluoromethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 63320739
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
3-propan-2-yl-4-(trifluoromethyl)benzaldehyde
CID 131513542

Frequently Asked Questions

What is the IUPAC name of 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile?
The IUPAC name of 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile (CID 63320695) is 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile?
The canonical SMILES for 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile is CC(C#N)Oc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile?
The InChIKey is UIJCLGDBOHYOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-7(5-15)17-10-3-2-8(6-16)4-9(10)11(12,13)14/h2-4,6-7H,1H3.
What are the key properties of 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile?
2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile has a molecular weight of 243.18 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile is sourced from PubChem (CID 63320695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).