2-(trifluoromethyl)but-3-enal

C5H5F3O — CID 87525568

IUPAC2-(trifluoromethyl)but-3-enal
SMILESC=CC(C=O)C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h2-4H,1H2
InChIKeyHPAJJAVAHGEVAY-UHFFFAOYSA-N
MW138.09 g/mol
LogP1.55
Rot. Bonds2

About 2-(trifluoromethyl)but-3-enal

2-(trifluoromethyl)but-3-enal (PubChem CID 87525568) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is 2-(trifluoromethyl)but-3-enal.

Molecular Properties

Compound Name2-(trifluoromethyl)but-3-enal
PubChem CID87525568
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name2-(trifluoromethyl)but-3-enal
SMILESC=CC(C=O)C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h2-4H,1H2
InChIKeyHPAJJAVAHGEVAY-UHFFFAOYSA-N
XLogP1.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 51.55
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-(trifluoromethyl)but-3-enal?
The IUPAC name of 2-(trifluoromethyl)but-3-enal (CID 87525568) is 2-(trifluoromethyl)but-3-enal.
What is the SMILES notation for 2-(trifluoromethyl)but-3-enal?
The canonical SMILES for 2-(trifluoromethyl)but-3-enal is C=CC(C=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)but-3-enal?
The InChIKey is HPAJJAVAHGEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h2-4H,1H2.
What are the key properties of 2-(trifluoromethyl)but-3-enal?
2-(trifluoromethyl)but-3-enal has a molecular weight of 138.09 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)but-3-enal is sourced from PubChem (CID 87525568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).