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

C14H15ClF3NO2 — CID 103915340

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)cc1Cl
InChIInChI=1S/C14H15ClF3NO2/c1-10-2-3-11(8-12(10)15)4-5-13(21)19(6-7-20)9-14(16,17)18/h2-5,8,20H,6-7,9H2,1H3/b5-4+
InChIKeyUYXGMORFCOLMDJ-SNAWJCMRSA-N
MW321.73 g/mol
LogP3.04
Rot. Bonds5

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

(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 103915340) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID103915340
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)cc1Cl
InChIInChI=1S/C14H15ClF3NO2/c1-10-2-3-11(8-12(10)15)4-5-13(21)19(6-7-20)9-14(16,17)18/h2-5,8,20H,6-7,9H2,1H3/b5-4+
InChIKeyUYXGMORFCOLMDJ-SNAWJCMRSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.04
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-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 103915340) is (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is UYXGMORFCOLMDJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/c1-10-2-3-11(8-12(10)15)4-5-13(21)19(6-7-20)9-14(16,17)18/h2-5,8,20H,6-7,9H2,1H3/b5-4+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 321.73 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 103915340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).