3,3-difluoroprop-2-enal

C3H2F2O — CID 18405863

IUPAC3,3-difluoroprop-2-enal
SMILESO=CC=C(F)F
InChIInChI=1S/C3H2F2O/c4-3(5)1-2-6/h1-2H
InChIKeyCPASXBDWVYYQEQ-UHFFFAOYSA-N
MW92.04 g/mol
LogP0.97
Rot. Bonds1

About 3,3-difluoroprop-2-enal

3,3-difluoroprop-2-enal (PubChem CID 18405863) has the molecular formula C3H2F2O and a molecular weight of 92.04 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enal.

Molecular Properties

Compound Name3,3-difluoroprop-2-enal
PubChem CID18405863
Molecular FormulaC3H2F2O
Molecular Weight92.04 g/mol
Exact Mass92.01
IUPAC Name3,3-difluoroprop-2-enal
SMILESO=CC=C(F)F
InChIInChI=1S/C3H2F2O/c4-3(5)1-2-6/h1-2H
InChIKeyCPASXBDWVYYQEQ-UHFFFAOYSA-N
XLogP0.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.04
LogP ≤ 50.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-2-enal?
The IUPAC name of 3,3-difluoroprop-2-enal (CID 18405863) is 3,3-difluoroprop-2-enal.
What is the SMILES notation for 3,3-difluoroprop-2-enal?
The canonical SMILES for 3,3-difluoroprop-2-enal is O=CC=C(F)F.
What is the InChIKey of 3,3-difluoroprop-2-enal?
The InChIKey is CPASXBDWVYYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F2O/c4-3(5)1-2-6/h1-2H.
What are the key properties of 3,3-difluoroprop-2-enal?
3,3-difluoroprop-2-enal has a molecular weight of 92.04 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enal is sourced from PubChem (CID 18405863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).