(E)-2,4,4-trifluorobut-2-enal

C4H3F3O — CID 168983603

IUPAC(E)-2,4,4-trifluorobut-2-enal
SMILESO=C/C(F)=C\C(F)F
InChIInChI=1S/C4H3F3O/c5-3(2-8)1-4(6)7/h1-2,4H/b3-1+
InChIKeyUNRZNFSJNMODHU-HNQUOIGGSA-N
MW124.06 g/mol
LogP1.30
Rot. Bonds2

About (E)-2,4,4-trifluorobut-2-enal

(E)-2,4,4-trifluorobut-2-enal (PubChem CID 168983603) has the molecular formula C4H3F3O and a molecular weight of 124.06 g/mol. Its IUPAC name is (E)-2,4,4-trifluorobut-2-enal.

Molecular Properties

Compound Name(E)-2,4,4-trifluorobut-2-enal
PubChem CID168983603
Molecular FormulaC4H3F3O
Molecular Weight124.06 g/mol
Exact Mass124.01
IUPAC Name(E)-2,4,4-trifluorobut-2-enal
SMILESO=C/C(F)=C\C(F)F
InChIInChI=1S/C4H3F3O/c5-3(2-8)1-4(6)7/h1-2,4H/b3-1+
InChIKeyUNRZNFSJNMODHU-HNQUOIGGSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.06
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2,4,4-trifluorobut-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2,4,4-trifluorobut-2-enal?
The IUPAC name of (E)-2,4,4-trifluorobut-2-enal (CID 168983603) is (E)-2,4,4-trifluorobut-2-enal.
What is the SMILES notation for (E)-2,4,4-trifluorobut-2-enal?
The canonical SMILES for (E)-2,4,4-trifluorobut-2-enal is O=C/C(F)=C\C(F)F.
What is the InChIKey of (E)-2,4,4-trifluorobut-2-enal?
The InChIKey is UNRZNFSJNMODHU-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H3F3O/c5-3(2-8)1-4(6)7/h1-2,4H/b3-1+.
What are the key properties of (E)-2,4,4-trifluorobut-2-enal?
(E)-2,4,4-trifluorobut-2-enal has a molecular weight of 124.06 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4,4-trifluorobut-2-enal is sourced from PubChem (CID 168983603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).