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

C11H10Br2F3NO3S — CID 107962195

IUPACmethyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H10Br2F3NO3S/c1-20-8(18)2-3-17(5-11(14,15)16)10(19)6-4-7(12)21-9(6)13/h4H,2-3,5H2,1H3
InChIKeyUUTTVFFKNLVAGN-UHFFFAOYSA-N
MW453.07 g/mol
LogP3.84
Rot. Bonds5

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

methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 107962195) has the molecular formula C11H10Br2F3NO3S and a molecular weight of 453.07 g/mol. Its IUPAC name is methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID107962195
Molecular FormulaC11H10Br2F3NO3S
Molecular Weight453.07 g/mol
Exact Mass450.87
IUPAC Namemethyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H10Br2F3NO3S/c1-20-8(18)2-3-17(5-11(14,15)16)10(19)6-4-7(12)21-9(6)13/h4H,2-3,5H2,1H3
InChIKeyUUTTVFFKNLVAGN-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.07
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 107962195) is methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is UUTTVFFKNLVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F3NO3S/c1-20-8(18)2-3-17(5-11(14,15)16)10(19)6-4-7(12)21-9(6)13/h4H,2-3,5H2,1H3.
What are the key properties of methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 453.07 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 107962195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).