3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H7BrF3NO3S — CID 2779303

IUPAC3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C9H7BrF3NO3S/c10-6-2-1-5(18-6)4(3-7(15)16)14-8(17)9(11,12)13/h1-2,4H,3H2,(H,14,17)(H,15,16)
InChIKeyXEBOCMNQLRLDOT-UHFFFAOYSA-N
MW346.12 g/mol
LogP2.70
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 2779303) has the molecular formula C9H7BrF3NO3S and a molecular weight of 346.12 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID2779303
Molecular FormulaC9H7BrF3NO3S
Molecular Weight346.12 g/mol
Exact Mass344.93
IUPAC Name3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C9H7BrF3NO3S/c10-6-2-1-5(18-6)4(3-7(15)16)14-8(17)9(11,12)13/h1-2,4H,3H2,(H,14,17)(H,15,16)
InChIKeyXEBOCMNQLRLDOT-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 2779303) is 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)C(F)(F)F)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is XEBOCMNQLRLDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S/c10-6-2-1-5(18-6)4(3-7(15)16)14-8(17)9(11,12)13/h1-2,4H,3H2,(H,14,17)(H,15,16).
What are the key properties of 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 346.12 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 2779303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).