4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile

C17H9F3N2O — CID 6371206

IUPAC4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile
SMILESN#C/C(=C(\Oc1ccc(C#N)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H9F3N2O/c18-17(19,20)16(15(11-22)13-4-2-1-3-5-13)23-14-8-6-12(10-21)7-9-14/h1-9H/b16-15+
InChIKeyGGUQMHMUPHNHMQ-FOCLMDBBSA-N
MW314.27 g/mol
LogP4.43
Rot. Bonds3

About 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile

4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile (PubChem CID 6371206) has the molecular formula C17H9F3N2O and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile
PubChem CID6371206
Molecular FormulaC17H9F3N2O
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile
SMILESN#C/C(=C(\Oc1ccc(C#N)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H9F3N2O/c18-17(19,20)16(15(11-22)13-4-2-1-3-5-13)23-14-8-6-12(10-21)7-9-14/h1-9H/b16-15+
InChIKeyGGUQMHMUPHNHMQ-FOCLMDBBSA-N
XLogP4.43
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1,2-diphenylethenoxy]benzonitrile
CID 102486834
(4-cyanophenyl) 2-benzamidoacetate
CID 23275633
(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate
CID 11057634
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
CID 18783591
4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile
CID 86081587
4-(1-phenylethenyl)benzonitrile
CID 11977035
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
4-[chloro(difluoro)methoxy]benzonitrile
CID 13315043
4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
CID 12869389
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832
4-(4-cyanophenoxy)carbothioyloxybenzonitrile
CID 14022579
2-phenyl-3-(2,2,2-trifluoroethoxy)but-2-enedinitrile
CID 139913049

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile (CID 6371206) is 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile is N#C/C(=C(\Oc1ccc(C#N)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile?
The InChIKey is GGUQMHMUPHNHMQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H9F3N2O/c18-17(19,20)16(15(11-22)13-4-2-1-3-5-13)23-14-8-6-12(10-21)7-9-14/h1-9H/b16-15+.
What are the key properties of 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile?
4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile has a molecular weight of 314.27 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]oxybenzonitrile is sourced from PubChem (CID 6371206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).