2,2,3-trifluorobutanal

C4H5F3O — CID 54507592

IUPAC2,2,3-trifluorobutanal
SMILESCC(F)C(F)(F)C=O
InChIInChI=1S/C4H5F3O/c1-3(5)4(6,7)2-8/h2-3H,1H3
InChIKeyLOFJYQHDIZJMQD-UHFFFAOYSA-N
MW126.08 g/mol
LogP1.18
Rot. Bonds2

About 2,2,3-trifluorobutanal

2,2,3-trifluorobutanal (PubChem CID 54507592) has the molecular formula C4H5F3O and a molecular weight of 126.08 g/mol. Its IUPAC name is 2,2,3-trifluorobutanal.

Molecular Properties

Compound Name2,2,3-trifluorobutanal
PubChem CID54507592
Molecular FormulaC4H5F3O
Molecular Weight126.08 g/mol
Exact Mass126.03
IUPAC Name2,2,3-trifluorobutanal
SMILESCC(F)C(F)(F)C=O
InChIInChI=1S/C4H5F3O/c1-3(5)4(6,7)2-8/h2-3H,1H3
InChIKeyLOFJYQHDIZJMQD-UHFFFAOYSA-N
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.08
LogP ≤ 51.18
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 2,2,3-trifluorobutanal?
The IUPAC name of 2,2,3-trifluorobutanal (CID 54507592) is 2,2,3-trifluorobutanal.
What is the SMILES notation for 2,2,3-trifluorobutanal?
The canonical SMILES for 2,2,3-trifluorobutanal is CC(F)C(F)(F)C=O.
What is the InChIKey of 2,2,3-trifluorobutanal?
The InChIKey is LOFJYQHDIZJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O/c1-3(5)4(6,7)2-8/h2-3H,1H3.
What are the key properties of 2,2,3-trifluorobutanal?
2,2,3-trifluorobutanal has a molecular weight of 126.08 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluorobutanal is sourced from PubChem (CID 54507592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).