(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C15H18F3NO2 — CID 103915450

IUPAC(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)c(C)c1
InChIInChI=1S/C15H18F3NO2/c1-11-3-4-13(12(2)9-11)5-6-14(21)19(7-8-20)10-15(16,17)18/h3-6,9,20H,7-8,10H2,1-2H3/b6-5+
InChIKeyPMTIQJRZMVTQNC-AATRIKPKSA-N
MW301.31 g/mol
LogP2.70
Rot. Bonds5

About (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 103915450) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID103915450
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)c(C)c1
InChIInChI=1S/C15H18F3NO2/c1-11-3-4-13(12(2)9-11)5-6-14(21)19(7-8-20)10-15(16,17)18/h3-6,9,20H,7-8,10H2,1-2H3/b6-5+
InChIKeyPMTIQJRZMVTQNC-AATRIKPKSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 103915450) is (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is PMTIQJRZMVTQNC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-11-3-4-13(12(2)9-11)5-6-14(21)19(7-8-20)10-15(16,17)18/h3-6,9,20H,7-8,10H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 301.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 103915450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).