methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C12H13BrF3NO3S — CID 79918485

IUPACmethyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C12H13BrF3NO3S/c1-7-5-8(21-10(7)13)11(19)17(6-12(14,15)16)4-3-9(18)20-2/h5H,3-4,6H2,1-2H3
InChIKeyOFPMLSWOKAKSCK-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 79918485) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID79918485
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Namemethyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C12H13BrF3NO3S/c1-7-5-8(21-10(7)13)11(19)17(6-12(14,15)16)4-3-9(18)20-2/h5H,3-4,6H2,1-2H3
InChIKeyOFPMLSWOKAKSCK-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 79918485) is methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1cc(C)c(Br)s1.
What is the InChIKey of methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is OFPMLSWOKAKSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c1-7-5-8(21-10(7)13)11(19)17(6-12(14,15)16)4-3-9(18)20-2/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 388.21 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-4-methylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 79918485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).