(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid

C7H7F3O4 — CID 88504636

IUPAC(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid
SMILESO=C(O)C/C=C(/CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c8-7(9,10)3-4(6(13)14)1-2-5(11)12/h1H,2-3H2,(H,11,12)(H,13,14)/b4-1-
InChIKeyFQRJXRDIRQMZLN-RJRFIUFISA-N
MW212.12 g/mol
LogP1.42
Rot. Bonds4

About (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid

(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid (PubChem CID 88504636) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid
PubChem CID88504636
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid
SMILESO=C(O)C/C=C(/CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c8-7(9,10)3-4(6(13)14)1-2-5(11)12/h1H,2-3H2,(H,11,12)(H,13,14)/b4-1-
InChIKeyFQRJXRDIRQMZLN-RJRFIUFISA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid?
The IUPAC name of (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid (CID 88504636) is (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid?
The canonical SMILES for (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid is O=C(O)C/C=C(/CC(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid?
The InChIKey is FQRJXRDIRQMZLN-RJRFIUFISA-N. The full InChI is InChI=1S/C7H7F3O4/c8-7(9,10)3-4(6(13)14)1-2-5(11)12/h1H,2-3H2,(H,11,12)(H,13,14)/b4-1-.
What are the key properties of (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid?
(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic 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 (Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid is sourced from PubChem (CID 88504636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).