(E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide

C13H16F3NOS — CID 78866369

IUPAC(E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/c1cccs1
InChIInChI=1S/C13H16F3NOS/c1-2-3-8-17(10-13(14,15)16)12(18)7-6-11-5-4-9-19-11/h4-7,9H,2-3,8,10H2,1H3/b7-6+
InChIKeyMGAVBLSTLMOVMJ-VOTSOKGWSA-N
MW291.34 g/mol
LogP3.95
Rot. Bonds6

About (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 78866369) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID78866369
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name(E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/c1cccs1
InChIInChI=1S/C13H16F3NOS/c1-2-3-8-17(10-13(14,15)16)12(18)7-6-11-5-4-9-19-11/h4-7,9H,2-3,8,10H2,1H3/b7-6+
InChIKeyMGAVBLSTLMOVMJ-VOTSOKGWSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
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)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 78866369) is (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCCCN(CC(F)(F)F)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is MGAVBLSTLMOVMJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-2-3-8-17(10-13(14,15)16)12(18)7-6-11-5-4-9-19-11/h4-7,9H,2-3,8,10H2,1H3/b7-6+.
What are the key properties of (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 291.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-thiophen-2-yl-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 78866369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).