5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile

C17H11F3N4O2 — CID 168825719

IUPAC5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1c(CN=[N+]=[N-])cc(-c2ccc(OC(F)(F)F)cc2)c2c1CCO2
InChIInChI=1S/C17H11F3N4O2/c18-17(19,20)26-12-3-1-10(2-4-12)14-7-11(9-23-24-22)15(8-21)13-5-6-25-16(13)14/h1-4,7H,5-6,9H2
InChIKeyZPDSGKROGLVWBM-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.87
Rot. Bonds4

About 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile

5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile (PubChem CID 168825719) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
PubChem CID168825719
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1c(CN=[N+]=[N-])cc(-c2ccc(OC(F)(F)F)cc2)c2c1CCO2
InChIInChI=1S/C17H11F3N4O2/c18-17(19,20)26-12-3-1-10(2-4-12)14-7-11(9-23-24-22)15(8-21)13-5-6-25-16(13)14/h1-4,7H,5-6,9H2
InChIKeyZPDSGKROGLVWBM-UHFFFAOYSA-N
XLogP4.87
TPSA91.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
CID 168904550
5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685701
2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
CID 170281090
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
[5-(aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825578
5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685580
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
5-bromo-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran
CID 141414354
N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
CID 175541404

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The IUPAC name of 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile (CID 168825719) is 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The canonical SMILES for 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile is N#Cc1c(CN=[N+]=[N-])cc(-c2ccc(OC(F)(F)F)cc2)c2c1CCO2.
What is the InChIKey of 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The InChIKey is ZPDSGKROGLVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c18-17(19,20)26-12-3-1-10(2-4-12)14-7-11(9-23-24-22)15(8-21)13-5-6-25-16(13)14/h1-4,7H,5-6,9H2.
What are the key properties of 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile has a molecular weight of 360.30 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 168825719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).