4,4,4-trifluoro-3-methylbutanal

C5H7F3O — CID 56776429

IUPAC4,4,4-trifluoro-3-methylbutanal
SMILESCC(CC=O)C(F)(F)F
InChIInChI=1S/C5H7F3O/c1-4(2-3-9)5(6,7)8/h3-4H,2H2,1H3
InChIKeyXPSIVWGPYKWZDL-UHFFFAOYSA-N
MW140.10 g/mol
LogP1.77
Rot. Bonds2

About 4,4,4-trifluoro-3-methylbutanal

4,4,4-trifluoro-3-methylbutanal (PubChem CID 56776429) has the molecular formula C5H7F3O and a molecular weight of 140.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylbutanal.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylbutanal
PubChem CID56776429
Molecular FormulaC5H7F3O
Molecular Weight140.10 g/mol
Exact Mass140.04
IUPAC Name4,4,4-trifluoro-3-methylbutanal
SMILESCC(CC=O)C(F)(F)F
InChIInChI=1S/C5H7F3O/c1-4(2-3-9)5(6,7)8/h3-4H,2H2,1H3
InChIKeyXPSIVWGPYKWZDL-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 51.77
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 4,4,4-trifluoro-3-methylbutanal?
The IUPAC name of 4,4,4-trifluoro-3-methylbutanal (CID 56776429) is 4,4,4-trifluoro-3-methylbutanal.
What is the SMILES notation for 4,4,4-trifluoro-3-methylbutanal?
The canonical SMILES for 4,4,4-trifluoro-3-methylbutanal is CC(CC=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylbutanal?
The InChIKey is XPSIVWGPYKWZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O/c1-4(2-3-9)5(6,7)8/h3-4H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methylbutanal?
4,4,4-trifluoro-3-methylbutanal has a molecular weight of 140.10 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylbutanal is sourced from PubChem (CID 56776429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).