fluoro 2-[dimethylamino(fluoro)methylidene]butanoate

C7H11F2NO2 — CID 175524092

IUPACfluoro 2-[dimethylamino(fluoro)methylidene]butanoate
SMILESCCC(C(=O)OF)=C(F)N(C)C
InChIInChI=1S/C7H11F2NO2/c1-4-5(7(11)12-9)6(8)10(2)3/h4H2,1-3H3
InChIKeyUMXJNEAINPLEBT-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.57
Rot. Bonds3

About fluoro 2-[dimethylamino(fluoro)methylidene]butanoate

fluoro 2-[dimethylamino(fluoro)methylidene]butanoate (PubChem CID 175524092) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is fluoro 2-[dimethylamino(fluoro)methylidene]butanoate.

Molecular Properties

Compound Namefluoro 2-[dimethylamino(fluoro)methylidene]butanoate
PubChem CID175524092
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Namefluoro 2-[dimethylamino(fluoro)methylidene]butanoate
SMILESCCC(C(=O)OF)=C(F)N(C)C
InChIInChI=1S/C7H11F2NO2/c1-4-5(7(11)12-9)6(8)10(2)3/h4H2,1-3H3
InChIKeyUMXJNEAINPLEBT-UHFFFAOYSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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[methyl(propanoyloxy)amino] propanoate
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ethyl fluoro carbonate
CID 18542699
2,2-diethyl-N,N,N',N'-tetramethylpropanediamide
CID 551840
azane;N,N-dimethylacetamide
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propanoic acid;zirconium
CID 88666887

Frequently Asked Questions

What is the IUPAC name of fluoro 2-[dimethylamino(fluoro)methylidene]butanoate?
The IUPAC name of fluoro 2-[dimethylamino(fluoro)methylidene]butanoate (CID 175524092) is fluoro 2-[dimethylamino(fluoro)methylidene]butanoate.
What is the SMILES notation for fluoro 2-[dimethylamino(fluoro)methylidene]butanoate?
The canonical SMILES for fluoro 2-[dimethylamino(fluoro)methylidene]butanoate is CCC(C(=O)OF)=C(F)N(C)C.
What is the InChIKey of fluoro 2-[dimethylamino(fluoro)methylidene]butanoate?
The InChIKey is UMXJNEAINPLEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-4-5(7(11)12-9)6(8)10(2)3/h4H2,1-3H3.
What are the key properties of fluoro 2-[dimethylamino(fluoro)methylidene]butanoate?
fluoro 2-[dimethylamino(fluoro)methylidene]butanoate has a molecular weight of 179.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[dimethylamino(fluoro)methylidene]butanoate is sourced from PubChem (CID 175524092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).