5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile

C14H6F3NO2 — CID 86724189

IUPAC5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H6F3NO2/c15-11-4-10(5-12(16)14(11)17)20-13-2-1-8(7-19)3-9(13)6-18/h1-5,7H
InChIKeyDVDKSROHCSFBHM-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.58
Rot. Bonds3

About 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile

5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile (PubChem CID 86724189) has the molecular formula C14H6F3NO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
PubChem CID86724189
Molecular FormulaC14H6F3NO2
Molecular Weight277.20 g/mol
Exact Mass277.04
IUPAC Name5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
SMILESN#Cc1cc(C=O)ccc1Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H6F3NO2/c15-11-4-10(5-12(16)14(11)17)20-13-2-1-8(7-19)3-9(13)6-18/h1-5,7H
InChIKeyDVDKSROHCSFBHM-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
CID 123808636
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
2-(2-fluoro-4-formylphenoxy)-5-(trifluoromethyl)benzonitrile
CID 118679156
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile
CID 162039414
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile?
The IUPAC name of 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile (CID 86724189) is 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile.
What is the SMILES notation for 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile?
The canonical SMILES for 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile is N#Cc1cc(C=O)ccc1Oc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile?
The InChIKey is DVDKSROHCSFBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3NO2/c15-11-4-10(5-12(16)14(11)17)20-13-2-1-8(7-19)3-9(13)6-18/h1-5,7H.
What are the key properties of 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile?
5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile has a molecular weight of 277.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile is sourced from PubChem (CID 86724189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).