4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile

C15H8F3NO2 — CID 51051320

IUPAC4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)14-7-13(6-3-11(14)8-19)21-12-4-1-10(9-20)2-5-12/h1-7,9H
InChIKeyQRUGCLDAGRVFRD-UHFFFAOYSA-N
MW291.23 g/mol
LogP4.18
Rot. Bonds3

About 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 51051320) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID51051320
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)14-7-13(6-3-11(14)8-19)21-12-4-1-10(9-20)2-5-12/h1-7,9H
InChIKeyQRUGCLDAGRVFRD-UHFFFAOYSA-N
XLogP4.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.18
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-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile
CID 162039414
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]benzaldehyde
CID 139680214
3-(4-formylphenoxy)benzonitrile
CID 13238539
5-formyl-2,3-bis(trifluoromethyl)benzonitrile
CID 134638670
4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]benzaldehyde
CID 156704518

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 51051320) is 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is QRUGCLDAGRVFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-15(17,18)14-7-13(6-3-11(14)8-19)21-12-4-1-10(9-20)2-5-12/h1-7,9H.
What are the key properties of 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 291.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51051320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).