4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile

C17H10F3NO — CID 135022522

IUPAC4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\OC(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)16-14-4-2-1-3-13(14)15(22-16)9-11-5-7-12(10-21)8-6-11/h1-9,16H/b15-9-
InChIKeyPMLPPLKMTYBEFS-DHDCSXOGSA-N
MW301.27 g/mol
LogP4.69
Rot. Bonds1

About 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile

4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile (PubChem CID 135022522) has the molecular formula C17H10F3NO and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile
PubChem CID135022522
Molecular FormulaC17H10F3NO
Molecular Weight301.27 g/mol
Exact Mass301.07
IUPAC Name4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\OC(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C17H10F3NO/c18-17(19,20)16-14-4-2-1-3-13(14)15(22-16)9-11-5-7-12(10-21)8-6-11/h1-9,16H/b15-9-
InChIKeyPMLPPLKMTYBEFS-DHDCSXOGSA-N
XLogP4.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
CID 45263392
(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene
CID 10884261
4-(2,2-Difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile
CID 11703566
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
1,1-Bis(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
CID 24208003
1-(4-fluorophenyl)-1-prop-2-enyl-3H-2-benzofuran-5-carbonitrile
CID 9965483
(3Z)-3-benzylidene-5-fluoro-1H-2-benzofuran
CID 71769444
(Z)-1-(4-Methylbenzylidene)-3-(trifluoromethyl)-1,3-dihydroisobenzofuran
CID 101876341
(Z)-1-Benzylidene-3-(trifluoromethyl)-1,3-dihydroisobenzofuran
CID 102599943
1-(4-(Trifluoromethyl)phenyl)-1,3-dihydroisobenzofuran
CID 124081655
(1S,3S)-7-fluoro-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran-1-carbonitrile
CID 132561258

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile (CID 135022522) is 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\OC(C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile?
The InChIKey is PMLPPLKMTYBEFS-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H10F3NO/c18-17(19,20)16-14-4-2-1-3-13(14)15(22-16)9-11-5-7-12(10-21)8-6-11/h1-9,16H/b15-9-.
What are the key properties of 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile?
4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile has a molecular weight of 301.27 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(trifluoromethyl)-3H-2-benzofuran-1-ylidene]methyl]benzonitrile is sourced from PubChem (CID 135022522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).