4,5,5-trifluoropent-4-enal

C5H5F3O — CID 87194440

IUPAC4,5,5-trifluoropent-4-enal
SMILESO=CCCC(F)=C(F)F
InChIInChI=1S/C5H5F3O/c6-4(5(7)8)2-1-3-9/h3H,1-2H2
InChIKeyUURQOWSFMUPDHD-UHFFFAOYSA-N
MW138.09 g/mol
LogP2.04
Rot. Bonds3

About 4,5,5-trifluoropent-4-enal

4,5,5-trifluoropent-4-enal (PubChem CID 87194440) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is 4,5,5-trifluoropent-4-enal.

Molecular Properties

Compound Name4,5,5-trifluoropent-4-enal
PubChem CID87194440
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name4,5,5-trifluoropent-4-enal
SMILESO=CCCC(F)=C(F)F
InChIInChI=1S/C5H5F3O/c6-4(5(7)8)2-1-3-9/h3H,1-2H2
InChIKeyUURQOWSFMUPDHD-UHFFFAOYSA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoropent-4-enal?
The IUPAC name of 4,5,5-trifluoropent-4-enal (CID 87194440) is 4,5,5-trifluoropent-4-enal.
What is the SMILES notation for 4,5,5-trifluoropent-4-enal?
The canonical SMILES for 4,5,5-trifluoropent-4-enal is O=CCCC(F)=C(F)F.
What is the InChIKey of 4,5,5-trifluoropent-4-enal?
The InChIKey is UURQOWSFMUPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O/c6-4(5(7)8)2-1-3-9/h3H,1-2H2.
What are the key properties of 4,5,5-trifluoropent-4-enal?
4,5,5-trifluoropent-4-enal has a molecular weight of 138.09 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoropent-4-enal is sourced from PubChem (CID 87194440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).