2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

C12H9F3N2O2 — CID 71997113

IUPAC2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(F)(F)F)C(N)=O
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-10-4-2-1-3-8(10)5-9(6-16)11(17)18/h1-5H,7H2,(H2,17,18)
InChIKeyHJQKWRFDCMINRM-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.02
Rot. Bonds4

About 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (PubChem CID 71997113) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
PubChem CID71997113
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(F)(F)F)C(N)=O
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-10-4-2-1-3-8(10)5-9(6-16)11(17)18/h1-5H,7H2,(H2,17,18)
InChIKeyHJQKWRFDCMINRM-UHFFFAOYSA-N
XLogP2.02
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 75407846
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
CID 2821204
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
CID 6211795
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (CID 71997113) is 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is N#CC(=Cc1ccccc1OCC(F)(F)F)C(N)=O.
What is the InChIKey of 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is HJQKWRFDCMINRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-10-4-2-1-3-8(10)5-9(6-16)11(17)18/h1-5H,7H2,(H2,17,18).
What are the key properties of 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 270.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 71997113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).