3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C11H10F3NO3 — CID 3094367

IUPAC3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(6-9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
InChIKeySFOGCHRKQFVQON-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.88
Rot. Bonds4

About 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 3094367) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID3094367
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(6-9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
InChIKeySFOGCHRKQFVQON-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 3094367) is 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is SFOGCHRKQFVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(6-9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17).
What are the key properties of 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 261.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 3094367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).