4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid

C8H10F3NO4 — CID 126536884

IUPAC4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO4/c1-2-3-16-7(15)12-5(6(13)14)4-8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)
InChIKeyQKQLFIWJHJITQY-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.30
Rot. Bonds5

About 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid

4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 126536884) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID126536884
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO4/c1-2-3-16-7(15)12-5(6(13)14)4-8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)
InChIKeyQKQLFIWJHJITQY-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid (CID 126536884) is 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)NC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is QKQLFIWJHJITQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-2-3-16-7(15)12-5(6(13)14)4-8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14).
What are the key properties of 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid?
4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 241.16 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 126536884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).