4-Formyl-3-(trifluoromethyl)benzonitrile - CAS 211796-64-4

Catalog:	BB016666
Product Name:	4-Formyl-3-(trifluoromethyl)benzonitrile
CAS:	211796-64-4
Synonyms:	4-formyl-3-(trifluoromethyl)benzonitrile; 4-formyl-3-(trifluoromethyl)benzonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	4-formyl-3-(trifluoromethyl)benzonitrile
Description:	4-Formyl-3-(trifluoromethyl)benzonitrile (CAS# 211796-64-4) is a useful research chemical.
Molecular Weight:	199.13
Molecular Formula:	C9H4F3NO
Canonical SMILES:	C1=CC(=C(C=C1C#N)C(F)(F)F)C=O
InChI:	InChI=1S/C9H4F3NO/c10-9(11,12)8-3-6(4-13)1-2-7(8)5-14/h1-3,5H
InChI Key:	AIJWOPZFPUOMEO-UHFFFAOYSA-N
LogP:	3.28040

Publication Number	Title	Priority Date
EP-3174876-A1	Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity	20140731
EP-3174876-B1	Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity	20140731
EP-3604308-A1	Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity	20140731
JP-2017522355-A	Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity	20140731
JP-6501864-B2	Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity	20140731

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Complexity:	265
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.02449824
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.02449824
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2