2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile

C18H12F3NO2 — CID 9027290

IUPAC2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)16-4-2-1-3-15(16)17(23)10-7-13-5-8-14(9-6-13)24-12-11-22/h1-10H,12H2/b10-7+
InChIKeyHJIINCUCLFVGGL-JXMROGBWSA-N
MW331.29 g/mol
LogP4.50
Rot. Bonds5

About 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile (PubChem CID 9027290) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile
PubChem CID9027290
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)16-4-2-1-3-15(16)17(23)10-7-13-5-8-14(9-6-13)24-12-11-22/h1-10H,12H2/b10-7+
InChIKeyHJIINCUCLFVGGL-JXMROGBWSA-N
XLogP4.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
CID 60593947
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676756
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile (CID 9027290) is 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is HJIINCUCLFVGGL-JXMROGBWSA-N. The full InChI is InChI=1S/C18H12F3NO2/c19-18(20,21)16-4-2-1-3-15(16)17(23)10-7-13-5-8-14(9-6-13)24-12-11-22/h1-10H,12H2/b10-7+.
What are the key properties of 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 331.29 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 9027290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).