5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid

C8H12F3NO3 — CID 160851155

IUPAC5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid
SMILESO=C(O)CCCCNCC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)5-12-4-2-1-3-7(14)15/h12H,1-5H2,(H,14,15)
InChIKeySJGWSCRWPWLBPD-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.96
Rot. Bonds7

About 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid

5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid (PubChem CID 160851155) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid
PubChem CID160851155
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid
SMILESO=C(O)CCCCNCC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)5-12-4-2-1-3-7(14)15/h12H,1-5H2,(H,14,15)
InChIKeySJGWSCRWPWLBPD-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid?
The IUPAC name of 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid (CID 160851155) is 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid?
The canonical SMILES for 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid is O=C(O)CCCCNCC(=O)C(F)(F)F.
What is the InChIKey of 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid?
The InChIKey is SJGWSCRWPWLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)6(13)5-12-4-2-1-3-7(14)15/h12H,1-5H2,(H,14,15).
What are the key properties of 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid?
5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid has a molecular weight of 227.18 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3,3-trifluoro-2-oxopropyl)amino]pentanoic acid is sourced from PubChem (CID 160851155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).