(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide

C13H16BrF3N2OS — CID 55713153

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
SMILESCN(CCCNC(=O)/C=C/c1ccc(Br)s1)CC(F)(F)F
InChIInChI=1S/C13H16BrF3N2OS/c1-19(9-13(15,16)17)8-2-7-18-12(20)6-4-10-3-5-11(14)21-10/h3-6H,2,7-9H2,1H3,(H,18,20)/b6-4+
InChIKeyQRLZJWXFMDMOFQ-GQCTYLIASA-N
MW385.25 g/mol
LogP3.52
Rot. Bonds7

About (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide (PubChem CID 55713153) has the molecular formula C13H16BrF3N2OS and a molecular weight of 385.25 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
PubChem CID55713153
Molecular FormulaC13H16BrF3N2OS
Molecular Weight385.25 g/mol
Exact Mass384.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
SMILESCN(CCCNC(=O)/C=C/c1ccc(Br)s1)CC(F)(F)F
InChIInChI=1S/C13H16BrF3N2OS/c1-19(9-13(15,16)17)8-2-7-18-12(20)6-4-10-3-5-11(14)21-10/h3-6H,2,7-9H2,1H3,(H,18,20)/b6-4+
InChIKeyQRLZJWXFMDMOFQ-GQCTYLIASA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide (CID 55713153) is (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide is CN(CCCNC(=O)/C=C/c1ccc(Br)s1)CC(F)(F)F.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
The InChIKey is QRLZJWXFMDMOFQ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16BrF3N2OS/c1-19(9-13(15,16)17)8-2-7-18-12(20)6-4-10-3-5-11(14)21-10/h3-6H,2,7-9H2,1H3,(H,18,20)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide has a molecular weight of 385.25 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 55713153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).