methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

C8H5BrF3NO3S — CID 87132744

IUPACmethyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N(Br)C(=O)C(F)(F)F)s1
InChIInChI=1S/C8H5BrF3NO3S/c1-16-6(14)4-2-3-5(17-4)13(9)7(15)8(10,11)12/h2-3H,1H3
InChIKeyUPUVBBHKFFTNLH-UHFFFAOYSA-N
MW332.10 g/mol
LogP2.74
Rot. Bonds2

About methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (PubChem CID 87132744) has the molecular formula C8H5BrF3NO3S and a molecular weight of 332.10 g/mol. Its IUPAC name is methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
PubChem CID87132744
Molecular FormulaC8H5BrF3NO3S
Molecular Weight332.10 g/mol
Exact Mass330.91
IUPAC Namemethyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N(Br)C(=O)C(F)(F)F)s1
InChIInChI=1S/C8H5BrF3NO3S/c1-16-6(14)4-2-3-5(17-4)13(9)7(15)8(10,11)12/h2-3H,1H3
InChIKeyUPUVBBHKFFTNLH-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (CID 87132744) is methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1ccc(N(Br)C(=O)C(F)(F)F)s1.
What is the InChIKey of methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is UPUVBBHKFFTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3S/c1-16-6(14)4-2-3-5(17-4)13(9)7(15)8(10,11)12/h2-3H,1H3.
What are the key properties of methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 332.10 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bromo-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 87132744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).