4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid

C12H12F3NO3 — CID 4087074

IUPAC4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)9(7-11(18)19)16-10(17)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H,18,19)
InChIKeyDABUJMJYMRAKLO-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.75
Rot. Bonds5

About 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid

4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid (PubChem CID 4087074) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid
PubChem CID4087074
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid
SMILESO=C(O)CC(NC(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)9(7-11(18)19)16-10(17)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H,18,19)
InChIKeyDABUJMJYMRAKLO-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid (CID 4087074) is 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid is O=C(O)CC(NC(=O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid?
The InChIKey is DABUJMJYMRAKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)9(7-11(18)19)16-10(17)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid?
4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(2-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 4087074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).