2-(1,2,2-trifluoroethyl)pent-4-enal

C7H9F3O — CID 175421389

IUPAC2-(1,2,2-trifluoroethyl)pent-4-enal
SMILESC=CCC(C=O)C(F)C(F)F
InChIInChI=1S/C7H9F3O/c1-2-3-5(4-11)6(8)7(9)10/h2,4-7H,1,3H2
InChIKeyFOJUAIHYRSJDAR-UHFFFAOYSA-N
MW166.14 g/mol
LogP1.98
Rot. Bonds5

About 2-(1,2,2-trifluoroethyl)pent-4-enal

2-(1,2,2-trifluoroethyl)pent-4-enal (PubChem CID 175421389) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethyl)pent-4-enal.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethyl)pent-4-enal
PubChem CID175421389
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name2-(1,2,2-trifluoroethyl)pent-4-enal
SMILESC=CCC(C=O)C(F)C(F)F
InChIInChI=1S/C7H9F3O/c1-2-3-5(4-11)6(8)7(9)10/h2,4-7H,1,3H2
InChIKeyFOJUAIHYRSJDAR-UHFFFAOYSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trifluoroethyl)pent-4-enal?
The IUPAC name of 2-(1,2,2-trifluoroethyl)pent-4-enal (CID 175421389) is 2-(1,2,2-trifluoroethyl)pent-4-enal.
What is the SMILES notation for 2-(1,2,2-trifluoroethyl)pent-4-enal?
The canonical SMILES for 2-(1,2,2-trifluoroethyl)pent-4-enal is C=CCC(C=O)C(F)C(F)F.
What is the InChIKey of 2-(1,2,2-trifluoroethyl)pent-4-enal?
The InChIKey is FOJUAIHYRSJDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-2-3-5(4-11)6(8)7(9)10/h2,4-7H,1,3H2.
What are the key properties of 2-(1,2,2-trifluoroethyl)pent-4-enal?
2-(1,2,2-trifluoroethyl)pent-4-enal has a molecular weight of 166.14 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethyl)pent-4-enal is sourced from PubChem (CID 175421389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).