4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid

C6H8F3NO2 — CID 174784444

IUPAC4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid
SMILES[H]/N=C/CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)3-4(1-2-10)5(11)12/h2,4,10H,1,3H2,(H,11,12)/b10-2+
InChIKeyXQCKFTAGVLDXOK-WTDSWWLTSA-N
MW183.13 g/mol
LogP1.68
Rot. Bonds4

About 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid

4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid (PubChem CID 174784444) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid
PubChem CID174784444
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid
SMILES[H]/N=C/CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)3-4(1-2-10)5(11)12/h2,4,10H,1,3H2,(H,11,12)/b10-2+
InChIKeyXQCKFTAGVLDXOK-WTDSWWLTSA-N
XLogP1.68
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid (CID 174784444) is 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid is [H]/N=C/CC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid?
The InChIKey is XQCKFTAGVLDXOK-WTDSWWLTSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)3-4(1-2-10)5(11)12/h2,4,10H,1,3H2,(H,11,12)/b10-2+.
What are the key properties of 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid?
4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(2-iminoethyl)butanoic acid is sourced from PubChem (CID 174784444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).