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

C9H7BrF3NO3S — CID 78990125

IUPAC2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1sccc1Br
InChIInChI=1S/C9H7BrF3NO3S/c10-5-1-2-18-7(5)8(17)14(3-6(15)16)4-9(11,12)13/h1-2H,3-4H2,(H,15,16)
InChIKeyVUQPGOYENDLKON-UHFFFAOYSA-N
MW346.12 g/mol
LogP2.60
Rot. Bonds4

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

2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990125) has the molecular formula C9H7BrF3NO3S and a molecular weight of 346.12 g/mol. Its IUPAC name is 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990125
Molecular FormulaC9H7BrF3NO3S
Molecular Weight346.12 g/mol
Exact Mass344.93
IUPAC Name2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1sccc1Br
InChIInChI=1S/C9H7BrF3NO3S/c10-5-1-2-18-7(5)8(17)14(3-6(15)16)4-9(11,12)13/h1-2H,3-4H2,(H,15,16)
InChIKeyVUQPGOYENDLKON-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990125) is 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VUQPGOYENDLKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S/c10-5-1-2-18-7(5)8(17)14(3-6(15)16)4-9(11,12)13/h1-2H,3-4H2,(H,15,16).
What are the key properties of 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 346.12 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).