4-ethylimino-2-fluoro-2-methylbutanoic acid

C7H12FNO2 — CID 139492482

IUPAC4-ethylimino-2-fluoro-2-methylbutanoic acid
SMILESCC/N=C/CC(C)(F)C(=O)O
InChIInChI=1S/C7H12FNO2/c1-3-9-5-4-7(2,8)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b9-5+
InChIKeyLIBXCWTXXZBDME-WEVVVXLNSA-N
MW161.18 g/mol
LogP1.28
Rot. Bonds4

About 4-ethylimino-2-fluoro-2-methylbutanoic acid

4-ethylimino-2-fluoro-2-methylbutanoic acid (PubChem CID 139492482) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is 4-ethylimino-2-fluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name4-ethylimino-2-fluoro-2-methylbutanoic acid
PubChem CID139492482
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name4-ethylimino-2-fluoro-2-methylbutanoic acid
SMILESCC/N=C/CC(C)(F)C(=O)O
InChIInChI=1S/C7H12FNO2/c1-3-9-5-4-7(2,8)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b9-5+
InChIKeyLIBXCWTXXZBDME-WEVVVXLNSA-N
XLogP1.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
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-ethylimino-2-fluoro-2-methylbutanoic acid?
The IUPAC name of 4-ethylimino-2-fluoro-2-methylbutanoic acid (CID 139492482) is 4-ethylimino-2-fluoro-2-methylbutanoic acid.
What is the SMILES notation for 4-ethylimino-2-fluoro-2-methylbutanoic acid?
The canonical SMILES for 4-ethylimino-2-fluoro-2-methylbutanoic acid is CC/N=C/CC(C)(F)C(=O)O.
What is the InChIKey of 4-ethylimino-2-fluoro-2-methylbutanoic acid?
The InChIKey is LIBXCWTXXZBDME-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-3-9-5-4-7(2,8)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b9-5+.
What are the key properties of 4-ethylimino-2-fluoro-2-methylbutanoic acid?
4-ethylimino-2-fluoro-2-methylbutanoic acid has a molecular weight of 161.18 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylimino-2-fluoro-2-methylbutanoic acid is sourced from PubChem (CID 139492482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).