(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid

C7H10FNO3 — CID 155193809

IUPAC(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
SMILESCN(C)/C=C(\C(=O)O)C(=O)CF
InChIInChI=1S/C7H10FNO3/c1-9(2)4-5(7(11)12)6(10)3-8/h4H,3H2,1-2H3,(H,11,12)/b5-4-
InChIKeyPXFQDZPLYVJWML-PLNGDYQASA-N
MW175.16 g/mol
LogP0.06
Rot. Bonds4

About (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid

(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid (PubChem CID 155193809) has the molecular formula C7H10FNO3 and a molecular weight of 175.16 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
PubChem CID155193809
Molecular FormulaC7H10FNO3
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
SMILESCN(C)/C=C(\C(=O)O)C(=O)CF
InChIInChI=1S/C7H10FNO3/c1-9(2)4-5(7(11)12)6(10)3-8/h4H,3H2,1-2H3,(H,11,12)/b5-4-
InChIKeyPXFQDZPLYVJWML-PLNGDYQASA-N
XLogP0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid (CID 155193809) is (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid is CN(C)/C=C(\C(=O)O)C(=O)CF.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid?
The InChIKey is PXFQDZPLYVJWML-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10FNO3/c1-9(2)4-5(7(11)12)6(10)3-8/h4H,3H2,1-2H3,(H,11,12)/b5-4-.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid?
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid has a molecular weight of 175.16 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid is sourced from PubChem (CID 155193809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).