3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid

C11H9BrF3NO3 — CID 2766043

IUPAC3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC1=CC(=CC=C1C(CC(=O)O)NC(=O)C(F)(F)F)Br
InChIInChI=1S/C11H9BrF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChIKeyPIQSBWMNNDGWPH-UHFFFAOYSA-N
MW340.09 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid

3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid (PubChem CID 2766043) has the molecular formula C11H9BrF3NO3 and a molecular weight of 340.09 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid
PubChem CID2766043
Molecular FormulaC11H9BrF3NO3
Molecular Weight340.09 g/mol
Exact Mass338.97
IUPAC Name3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC1=CC(=CC=C1C(CC(=O)O)NC(=O)C(F)(F)F)Br
InChIInChI=1S/C11H9BrF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChIKeyPIQSBWMNNDGWPH-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity341

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid?
The IUPAC name of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid (CID 2766043) is 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid is C1=CC(=CC=C1C(CC(=O)O)NC(=O)C(F)(F)F)Br.
What is the InChIKey of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid?
The InChIKey is PIQSBWMNNDGWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18).
What are the key properties of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid?
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid has a molecular weight of 340.09 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid is sourced from PubChem (CID 2766043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).