4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid

C5H4F3NO2 — CID 155280897

IUPAC4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid
SMILES[H]/N=C(\C(=C)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-2(4(10)11)3(9)5(6,7)8/h9H,1H2,(H,10,11)/b9-3+
InChIKeyURSDYDRAODXOPN-YCRREMRBSA-N
MW167.09 g/mol
LogP1.21
Rot. Bonds2

About 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid

4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid (PubChem CID 155280897) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid
PubChem CID155280897
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Name4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid
SMILES[H]/N=C(\C(=C)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-2(4(10)11)3(9)5(6,7)8/h9H,1H2,(H,10,11)/b9-3+
InChIKeyURSDYDRAODXOPN-YCRREMRBSA-N
XLogP1.21
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid (CID 155280897) is 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid is [H]/N=C(\C(=C)C(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid?
The InChIKey is URSDYDRAODXOPN-YCRREMRBSA-N. The full InChI is InChI=1S/C5H4F3NO2/c1-2(4(10)11)3(9)5(6,7)8/h9H,1H2,(H,10,11)/b9-3+.
What are the key properties of 4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid?
4,4,4-trifluoro-3-imino-2-methylidenebutanoic acid has a molecular weight of 167.09 g/mol, XLogP of 1.21, 2 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-imino-2-methylidenebutanoic acid is sourced from PubChem (CID 155280897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).