2-propoxy-2-(trifluoromethyl)but-3-enal

C8H11F3O2 — CID 143518488

IUPAC2-propoxy-2-(trifluoromethyl)but-3-enal
SMILESC=CC(C=O)(OCCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5-13-7(4-2,6-12)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyMHBLSFFTLSRTJS-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.10
Rot. Bonds5

About 2-propoxy-2-(trifluoromethyl)but-3-enal

2-propoxy-2-(trifluoromethyl)but-3-enal (PubChem CID 143518488) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-propoxy-2-(trifluoromethyl)but-3-enal.

Molecular Properties

Compound Name2-propoxy-2-(trifluoromethyl)but-3-enal
PubChem CID143518488
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name2-propoxy-2-(trifluoromethyl)but-3-enal
SMILESC=CC(C=O)(OCCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5-13-7(4-2,6-12)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyMHBLSFFTLSRTJS-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propoxy-2-(trifluoromethyl)but-3-enal?
The IUPAC name of 2-propoxy-2-(trifluoromethyl)but-3-enal (CID 143518488) is 2-propoxy-2-(trifluoromethyl)but-3-enal.
What is the SMILES notation for 2-propoxy-2-(trifluoromethyl)but-3-enal?
The canonical SMILES for 2-propoxy-2-(trifluoromethyl)but-3-enal is C=CC(C=O)(OCCC)C(F)(F)F.
What is the InChIKey of 2-propoxy-2-(trifluoromethyl)but-3-enal?
The InChIKey is MHBLSFFTLSRTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-5-13-7(4-2,6-12)8(9,10)11/h4,6H,2-3,5H2,1H3.
What are the key properties of 2-propoxy-2-(trifluoromethyl)but-3-enal?
2-propoxy-2-(trifluoromethyl)but-3-enal has a molecular weight of 196.17 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-2-(trifluoromethyl)but-3-enal is sourced from PubChem (CID 143518488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).