methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C11H11BrF3NO3S — CID 60795004

IUPACmethyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrF3NO3S/c1-19-9(17)4-5-16(6-11(13,14)15)10(18)7-2-3-8(12)20-7/h2-3H,4-6H2,1H3
InChIKeyDLBKTWFHGBMAAU-UHFFFAOYSA-N
MW374.18 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60795004) has the molecular formula C11H11BrF3NO3S and a molecular weight of 374.18 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60795004
Molecular FormulaC11H11BrF3NO3S
Molecular Weight374.18 g/mol
Exact Mass372.96
IUPAC Namemethyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(Br)s1
InChIInChI=1S/C11H11BrF3NO3S/c1-19-9(17)4-5-16(6-11(13,14)15)10(18)7-2-3-8(12)20-7/h2-3H,4-6H2,1H3
InChIKeyDLBKTWFHGBMAAU-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 60795004) is methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is DLBKTWFHGBMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3S/c1-19-9(17)4-5-16(6-11(13,14)15)10(18)7-2-3-8(12)20-7/h2-3H,4-6H2,1H3.
What are the key properties of methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 374.18 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60795004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).