2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H6Br2F3NO3S — CID 114019654

IUPAC2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H6Br2F3NO3S/c10-5-1-4(7(11)19-5)8(18)15(2-6(16)17)3-9(12,13)14/h1H,2-3H2,(H,16,17)
InChIKeyFXMAPHHVEMQGQL-UHFFFAOYSA-N
MW425.02 g/mol
LogP3.36
Rot. Bonds4

About 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 114019654) has the molecular formula C9H6Br2F3NO3S and a molecular weight of 425.02 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID114019654
Molecular FormulaC9H6Br2F3NO3S
Molecular Weight425.02 g/mol
Exact Mass422.84
IUPAC Name2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H6Br2F3NO3S/c10-5-1-4(7(11)19-5)8(18)15(2-6(16)17)3-9(12,13)14/h1H,2-3H2,(H,16,17)
InChIKeyFXMAPHHVEMQGQL-UHFFFAOYSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 114019654) is 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FXMAPHHVEMQGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F3NO3S/c10-5-1-4(7(11)19-5)8(18)15(2-6(16)17)3-9(12,13)14/h1H,2-3H2,(H,16,17).
What are the key properties of 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 425.02 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromothiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 114019654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).