5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile

C15H8F3NO2 — CID 118679137

IUPAC5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C=O)cc(Oc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)14-11(8-19)6-10(9-20)7-13(14)21-12-4-2-1-3-5-12/h1-7,9H
InChIKeyIBRAZZHKIOCWFI-UHFFFAOYSA-N
MW291.23 g/mol
LogP4.18
Rot. Bonds3

About 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile

5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile (PubChem CID 118679137) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile
PubChem CID118679137
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C=O)cc(Oc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)14-11(8-19)6-10(9-20)7-13(14)21-12-4-2-1-3-5-12/h1-7,9H
InChIKeyIBRAZZHKIOCWFI-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'}

Analyze 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-formyl-2,3-bis(trifluoromethyl)benzonitrile
CID 134638670
4,5-diphenoxybenzene-1,2-dicarbonitrile
CID 680327
4-hydroxy-3,5-diphenoxybenzaldehyde
CID 101190258
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
2-phenoxy-3-(trifluoromethyl)benzonitrile
CID 145473264
4-fluoro-3-(4-phenoxyphenoxy)benzaldehyde
CID 13368776
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999

Frequently Asked Questions

What is the IUPAC name of 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile (CID 118679137) is 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile is N#Cc1cc(C=O)cc(Oc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is IBRAZZHKIOCWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-15(17,18)14-11(8-19)6-10(9-20)7-13(14)21-12-4-2-1-3-5-12/h1-7,9H.
What are the key properties of 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile?
5-formyl-3-phenoxy-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 5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118679137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).