2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid

C7H7F3O4 — CID 23311507

IUPAC2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c1-3(5(11)12)4(6(13)14)2-7(8,9)10/h4H,1-2H2,(H,11,12)(H,13,14)
InChIKeyAHCHUXLNFWYQDV-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.28
Rot. Bonds4

About 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid

2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid (PubChem CID 23311507) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid.

Molecular Properties

Compound Name2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid
PubChem CID23311507
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c1-3(5(11)12)4(6(13)14)2-7(8,9)10/h4H,1-2H2,(H,11,12)(H,13,14)
InChIKeyAHCHUXLNFWYQDV-UHFFFAOYSA-N
XLogP1.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.28
H-Bond Donors ≤ 52
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 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid?
The IUPAC name of 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid (CID 23311507) is 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid.
What is the SMILES notation for 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid?
The canonical SMILES for 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid is C=C(C(=O)O)C(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid?
The InChIKey is AHCHUXLNFWYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-3(5(11)12)4(6(13)14)2-7(8,9)10/h4H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid?
2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid has a molecular weight of 212.12 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid is sourced from PubChem (CID 23311507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).