(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid

C7H8F3NO2 — CID 130325194

IUPAC(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(\C)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-3(7(8,9)10)5(4(2)11)6(12)13/h11H,1-2H3,(H,12,13)/b5-3-,11-4+
InChIKeyTUSIVINQLCKZMU-DVJFJSKXSA-N
MW195.14 g/mol
LogP1.99
Rot. Bonds2

About (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid

(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid (PubChem CID 130325194) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid
PubChem CID130325194
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Name(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(\C)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-3(7(8,9)10)5(4(2)11)6(12)13/h11H,1-2H3,(H,12,13)/b5-3-,11-4+
InChIKeyTUSIVINQLCKZMU-DVJFJSKXSA-N
XLogP1.99
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid (CID 130325194) is (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid is [H]/N=C(C)/C(C(=O)O)=C(\C)C(F)(F)F.
What is the InChIKey of (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid?
The InChIKey is TUSIVINQLCKZMU-DVJFJSKXSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-3(7(8,9)10)5(4(2)11)6(12)13/h11H,1-2H3,(H,12,13)/b5-3-,11-4+.
What are the key properties of (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid?
(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid has a molecular weight of 195.14 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid is sourced from PubChem (CID 130325194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).