4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid

C7H11FN2O2 — CID 123344099

IUPAC4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid
SMILES[H]/N=C/C(C(=O)O)/C(=N/C)C(C)F
InChIInChI=1S/C7H11FN2O2/c1-4(8)6(10-2)5(3-9)7(11)12/h3-5,9H,1-2H3,(H,11,12)/b9-3+,10-6+
InChIKeyRFEDWMDDWPJTOW-AERWKNDNSA-N
MW174.18 g/mol
LogP0.77
Rot. Bonds4

About 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid

4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid (PubChem CID 123344099) has the molecular formula C7H11FN2O2 and a molecular weight of 174.18 g/mol. Its IUPAC name is 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid.

Molecular Properties

Compound Name4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid
PubChem CID123344099
Molecular FormulaC7H11FN2O2
Molecular Weight174.18 g/mol
Exact Mass174.08
IUPAC Name4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid
SMILES[H]/N=C/C(C(=O)O)/C(=N/C)C(C)F
InChIInChI=1S/C7H11FN2O2/c1-4(8)6(10-2)5(3-9)7(11)12/h3-5,9H,1-2H3,(H,11,12)/b9-3+,10-6+
InChIKeyRFEDWMDDWPJTOW-AERWKNDNSA-N
XLogP0.77
TPSA73.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluoro-2-methanimidoyl-3-methyliminopentanoic acid?
The IUPAC name of 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid (CID 123344099) is 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid.
What is the SMILES notation for 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid?
The canonical SMILES for 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid is [H]/N=C/C(C(=O)O)/C(=N/C)C(C)F.
What is the InChIKey of 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid?
The InChIKey is RFEDWMDDWPJTOW-AERWKNDNSA-N. The full InChI is InChI=1S/C7H11FN2O2/c1-4(8)6(10-2)5(3-9)7(11)12/h3-5,9H,1-2H3,(H,11,12)/b9-3+,10-6+.
What are the key properties of 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid?
4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid has a molecular weight of 174.18 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methanimidoyl-3-methyliminopentanoic acid is sourced from PubChem (CID 123344099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).