(E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide

C9H7ClF3NO2S — CID 81340389

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)s1)NOCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO2S/c10-7-3-1-6(17-7)2-4-8(15)14-16-5-9(11,12)13/h1-4H,5H2,(H,14,15)/b4-2+
InChIKeyXGYVAKKRXYQAFD-DUXPYHPUSA-N
MW285.67 g/mol
LogP3.02
Rot. Bonds4

About (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide (PubChem CID 81340389) has the molecular formula C9H7ClF3NO2S and a molecular weight of 285.67 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide
PubChem CID81340389
Molecular FormulaC9H7ClF3NO2S
Molecular Weight285.67 g/mol
Exact Mass284.98
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)s1)NOCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO2S/c10-7-3-1-6(17-7)2-4-8(15)14-16-5-9(11,12)13/h1-4H,5H2,(H,14,15)/b4-2+
InChIKeyXGYVAKKRXYQAFD-DUXPYHPUSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-chlorothiophen-2-yl)-2-fluoroprop-2-enamide
CID 141094454
5-chloro-N-(2,2,2-trifluoroethoxy)thiophene-2-carboxamide
CID 81341008
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,2,2-trifluoroethoxy)acetamide
CID 81341155
(E)-3-(5-methylthiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide
CID 81343086
(E)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 43237183
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-ethoxyacetamide
CID 45800539
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
3-(5-Chlorothiophen-2-yl)prop-2-enamide
CID 74868106
2-[3-(5-Chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid
CID 77013240
(E)-3-(5-chlorothiophen-2-yl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79675672
(E)-3-(5-chlorothiophen-2-yl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82724393
(E)-3-(5-chlorothiophen-2-yl)-N-cyclopentyloxyprop-2-enamide
CID 83202194

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide (CID 81340389) is (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide is O=C(/C=C/c1ccc(Cl)s1)NOCC(F)(F)F.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide?
The InChIKey is XGYVAKKRXYQAFD-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H7ClF3NO2S/c10-7-3-1-6(17-7)2-4-8(15)14-16-5-9(11,12)13/h1-4H,5H2,(H,14,15)/b4-2+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide has a molecular weight of 285.67 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide is sourced from PubChem (CID 81340389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).