2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H9BrF3NO3S — CID 78990362

IUPAC2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C11H9BrF3NO3S/c12-8-3-1-7(20-8)2-4-9(17)16(5-10(18)19)6-11(13,14)15/h1-4H,5-6H2,(H,18,19)
InChIKeyIPYQERDGXLPMHX-UHFFFAOYSA-N
MW372.16 g/mol
LogP3.00
Rot. Bonds5

About 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990362) has the molecular formula C11H9BrF3NO3S and a molecular weight of 372.16 g/mol. Its IUPAC name is 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990362
Molecular FormulaC11H9BrF3NO3S
Molecular Weight372.16 g/mol
Exact Mass370.94
IUPAC Name2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C11H9BrF3NO3S/c12-8-3-1-7(20-8)2-4-9(17)16(5-10(18)19)6-11(13,14)15/h1-4H,5-6H2,(H,18,19)
InChIKeyIPYQERDGXLPMHX-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990362) is 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is IPYQERDGXLPMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3S/c12-8-3-1-7(20-8)2-4-9(17)16(5-10(18)19)6-11(13,14)15/h1-4H,5-6H2,(H,18,19).
What are the key properties of 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 372.16 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).