2-(fluoromethyl)-4-iminobutanoic acid

C5H8FNO2 — CID 174649109

IUPAC2-(fluoromethyl)-4-iminobutanoic acid
SMILES[H]/N=C/CC(CF)C(=O)O
InChIInChI=1S/C5H8FNO2/c6-3-4(1-2-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/b7-2+
InChIKeyNIADEFQHWNCPMA-FARCUNLSSA-N
MW133.12 g/mol
LogP0.70
Rot. Bonds4

About 2-(fluoromethyl)-4-iminobutanoic acid

2-(fluoromethyl)-4-iminobutanoic acid (PubChem CID 174649109) has the molecular formula C5H8FNO2 and a molecular weight of 133.12 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-iminobutanoic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-iminobutanoic acid
PubChem CID174649109
Molecular FormulaC5H8FNO2
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Name2-(fluoromethyl)-4-iminobutanoic acid
SMILES[H]/N=C/CC(CF)C(=O)O
InChIInChI=1S/C5H8FNO2/c6-3-4(1-2-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/b7-2+
InChIKeyNIADEFQHWNCPMA-FARCUNLSSA-N
XLogP0.70
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 50.70
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 2-(fluoromethyl)-4-iminobutanoic acid?
The IUPAC name of 2-(fluoromethyl)-4-iminobutanoic acid (CID 174649109) is 2-(fluoromethyl)-4-iminobutanoic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-iminobutanoic acid?
The canonical SMILES for 2-(fluoromethyl)-4-iminobutanoic acid is [H]/N=C/CC(CF)C(=O)O.
What is the InChIKey of 2-(fluoromethyl)-4-iminobutanoic acid?
The InChIKey is NIADEFQHWNCPMA-FARCUNLSSA-N. The full InChI is InChI=1S/C5H8FNO2/c6-3-4(1-2-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/b7-2+.
What are the key properties of 2-(fluoromethyl)-4-iminobutanoic acid?
2-(fluoromethyl)-4-iminobutanoic acid has a molecular weight of 133.12 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-iminobutanoic acid is sourced from PubChem (CID 174649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).