4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile

C18H12F3NO2 — CID 60593947

IUPAC4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)12-24-16-8-3-13(4-9-16)5-10-17(23)15-6-1-14(11-22)2-7-15/h1-10H,12H2/b10-5+
InChIKeyQPQREOWYKRVCLK-BJMVGYQFSA-N
MW331.29 g/mol
LogP4.40
Rot. Bonds5

About 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile

4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile (PubChem CID 60593947) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
PubChem CID60593947
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F3NO2/c19-18(20,21)12-24-16-8-3-13(4-9-16)5-10-17(23)15-6-1-14(11-22)2-7-15/h1-10H,12H2/b10-5+
InChIKeyQPQREOWYKRVCLK-BJMVGYQFSA-N
XLogP4.40
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 ≤ 54.40
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

(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 132555327
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile (CID 60593947) is 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)/C=C/c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile?
The InChIKey is QPQREOWYKRVCLK-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H12F3NO2/c19-18(20,21)12-24-16-8-3-13(4-9-16)5-10-17(23)15-6-1-14(11-22)2-7-15/h1-10H,12H2/b10-5+.
What are the key properties of 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile?
4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile has a molecular weight of 331.29 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 60593947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).