3-(dimethylamino)-2-fluoroprop-2-enoic acid

C5H8FNO2 — CID 141336683

IUPAC3-(dimethylamino)-2-fluoroprop-2-enoic acid
SMILESCN(C)C=C(F)C(=O)O
InChIInChI=1S/C5H8FNO2/c1-7(2)3-4(6)5(8)9/h3H,1-2H3,(H,8,9)
InChIKeyMYMJCAWUIBJPNY-UHFFFAOYSA-N
MW133.12 g/mol
LogP0.44
Rot. Bonds2

About 3-(dimethylamino)-2-fluoroprop-2-enoic acid

3-(dimethylamino)-2-fluoroprop-2-enoic acid (PubChem CID 141336683) has the molecular formula C5H8FNO2 and a molecular weight of 133.12 g/mol. Its IUPAC name is 3-(dimethylamino)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-fluoroprop-2-enoic acid
PubChem CID141336683
Molecular FormulaC5H8FNO2
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Name3-(dimethylamino)-2-fluoroprop-2-enoic acid
SMILESCN(C)C=C(F)C(=O)O
InChIInChI=1S/C5H8FNO2/c1-7(2)3-4(6)5(8)9/h3H,1-2H3,(H,8,9)
InChIKeyMYMJCAWUIBJPNY-UHFFFAOYSA-N
XLogP0.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(dimethylamino)-2-fluoroprop-2-enoic acid (CID 141336683) is 3-(dimethylamino)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(dimethylamino)-2-fluoroprop-2-enoic acid is CN(C)C=C(F)C(=O)O.
What is the InChIKey of 3-(dimethylamino)-2-fluoroprop-2-enoic acid?
The InChIKey is MYMJCAWUIBJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO2/c1-7(2)3-4(6)5(8)9/h3H,1-2H3,(H,8,9).
What are the key properties of 3-(dimethylamino)-2-fluoroprop-2-enoic acid?
3-(dimethylamino)-2-fluoroprop-2-enoic acid has a molecular weight of 133.12 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 141336683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).