2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C18H9F3N4O — CID 168607453

IUPAC2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C18H9F3N4O/c19-18(20,21)15-8-14(26-13-4-2-1-3-5-13)6-7-16(15)25-17(11-24)12(9-22)10-23/h1-8,25H
InChIKeyLUMGHTKEBHRAJE-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.73
Rot. Bonds4

About 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607453) has the molecular formula C18H9F3N4O and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607453
Molecular FormulaC18H9F3N4O
Molecular Weight354.29 g/mol
Exact Mass354.07
IUPAC Name2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C18H9F3N4O/c19-18(20,21)15-8-14(26-13-4-2-1-3-5-13)6-7-16(15)25-17(11-24)12(9-22)10-23/h1-8,25H
InChIKeyLUMGHTKEBHRAJE-UHFFFAOYSA-N
XLogP4.73
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
N-[4-phenoxy-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 166414376
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168570314
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
4-(3-phenoxyphenoxy)-2-(trifluoromethyl)phenol
CID 21466174
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610270
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607940
ethane;1-[4-phenoxy-2-(trifluoromethyl)phenyl]ethanone
CID 144993710
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607453) is 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is LUMGHTKEBHRAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4O/c19-18(20,21)15-8-14(26-13-4-2-1-3-5-13)6-7-16(15)25-17(11-24)12(9-22)10-23/h1-8,25H.
What are the key properties of 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 354.29 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).