2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile

C15H7ClF3NO2 — CID 87170517

IUPAC2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H7ClF3NO2/c16-13-6-11(2-3-12(13)15(17,18)19)22-14-4-1-9(8-21)5-10(14)7-20/h1-6,8H
InChIKeyHRPYEIIFRQMTAF-UHFFFAOYSA-N
MW325.67 g/mol
LogP4.84
Rot. Bonds3

About 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile

2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile (PubChem CID 87170517) has the molecular formula C15H7ClF3NO2 and a molecular weight of 325.67 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
PubChem CID87170517
Molecular FormulaC15H7ClF3NO2
Molecular Weight325.67 g/mol
Exact Mass325.01
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H7ClF3NO2/c16-13-6-11(2-3-12(13)15(17,18)19)22-14-4-1-9(8-21)5-10(14)7-20/h1-6,8H
InChIKeyHRPYEIIFRQMTAF-UHFFFAOYSA-N
XLogP4.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile 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

4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
CID 123808636
2-(2-fluoro-4-formylphenoxy)-5-(trifluoromethyl)benzonitrile
CID 118679156
4-(2,5-dichlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320716
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
4-(3-chloro-4-fluorophenoxy)-3-fluorobenzaldehyde
CID 63877969
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile (CID 87170517) is 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1Oc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile?
The InChIKey is HRPYEIIFRQMTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO2/c16-13-6-11(2-3-12(13)15(17,18)19)22-14-4-1-9(8-21)5-10(14)7-20/h1-6,8H.
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile?
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile has a molecular weight of 325.67 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile is sourced from PubChem (CID 87170517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).