2-(3,3,3-trifluoropropylidene)butanedioic acid

C7H7F3O4 — CID 54284586

IUPAC2-(3,3,3-trifluoropropylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c8-7(9,10)2-1-4(6(13)14)3-5(11)12/h1H,2-3H2,(H,11,12)(H,13,14)
InChIKeyRTEZEMCSKHJDOP-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.42
Rot. Bonds4

About 2-(3,3,3-trifluoropropylidene)butanedioic acid

2-(3,3,3-trifluoropropylidene)butanedioic acid (PubChem CID 54284586) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylidene)butanedioic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylidene)butanedioic acid
PubChem CID54284586
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name2-(3,3,3-trifluoropropylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c8-7(9,10)2-1-4(6(13)14)3-5(11)12/h1H,2-3H2,(H,11,12)(H,13,14)
InChIKeyRTEZEMCSKHJDOP-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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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Related Compounds

but-2-ene-1,2,4-tricarboxylic acid
CID 57041970
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
2-(3,3-dihydroxypropylidene)butanedioic acid
CID 54200754
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid
CID 91387261
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
2-octadecylidenebutanedioic acid
CID 141239026
2-(formyloxymethylidene)butanedioic acid
CID 58283072
(Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
CID 5280779
(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
CID 25110755
(2Z)-2-[2-(hydroxyamino)-2-oxoethylidene]butanedioic acid
CID 163903254

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylidene)butanedioic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylidene)butanedioic acid (CID 54284586) is 2-(3,3,3-trifluoropropylidene)butanedioic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylidene)butanedioic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylidene)butanedioic acid is O=C(O)CC(=CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(3,3,3-trifluoropropylidene)butanedioic acid?
The InChIKey is RTEZEMCSKHJDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c8-7(9,10)2-1-4(6(13)14)3-5(11)12/h1H,2-3H2,(H,11,12)(H,13,14).
What are the key properties of 2-(3,3,3-trifluoropropylidene)butanedioic acid?
2-(3,3,3-trifluoropropylidene)butanedioic acid has a molecular weight of 212.12 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylidene)butanedioic acid is sourced from PubChem (CID 54284586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).