3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C13H14F3NO3 — CID 74852248

IUPAC3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCC(F)(F)F)cc1OC
InChIInChI=1S/C13H14F3NO3/c1-19-10-5-3-9(7-11(10)20-2)4-6-12(18)17-8-13(14,15)16/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyVIPYKSFWQJBWLG-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.40
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 74852248) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID74852248
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCC(F)(F)F)cc1OC
InChIInChI=1S/C13H14F3NO3/c1-19-10-5-3-9(7-11(10)20-2)4-6-12(18)17-8-13(14,15)16/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyVIPYKSFWQJBWLG-UHFFFAOYSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
(E)-3-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 47099182
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 74852248) is 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is COc1ccc(C=CC(=O)NCC(F)(F)F)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is VIPYKSFWQJBWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-19-10-5-3-9(7-11(10)20-2)4-6-12(18)17-8-13(14,15)16/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 289.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 74852248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).