2-ethyl-4,4,4-trifluoro-3-oxobutanal

C6H7F3O2 — CID 45119166

IUPAC2-ethyl-4,4,4-trifluoro-3-oxobutanal
SMILESCCC(C=O)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-4(3-10)5(11)6(7,8)9/h3-4H,2H2,1H3
InChIKeyQCMXZYDZGHIEEN-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.34
Rot. Bonds3

About 2-ethyl-4,4,4-trifluoro-3-oxobutanal

2-ethyl-4,4,4-trifluoro-3-oxobutanal (PubChem CID 45119166) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 2-ethyl-4,4,4-trifluoro-3-oxobutanal.

Molecular Properties

Compound Name2-ethyl-4,4,4-trifluoro-3-oxobutanal
PubChem CID45119166
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name2-ethyl-4,4,4-trifluoro-3-oxobutanal
SMILESCCC(C=O)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-4(3-10)5(11)6(7,8)9/h3-4H,2H2,1H3
InChIKeyQCMXZYDZGHIEEN-UHFFFAOYSA-N
XLogP1.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,4-trifluoro-3-oxobutanal?
The IUPAC name of 2-ethyl-4,4,4-trifluoro-3-oxobutanal (CID 45119166) is 2-ethyl-4,4,4-trifluoro-3-oxobutanal.
What is the SMILES notation for 2-ethyl-4,4,4-trifluoro-3-oxobutanal?
The canonical SMILES for 2-ethyl-4,4,4-trifluoro-3-oxobutanal is CCC(C=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4,4,4-trifluoro-3-oxobutanal?
The InChIKey is QCMXZYDZGHIEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-4(3-10)5(11)6(7,8)9/h3-4H,2H2,1H3.
What are the key properties of 2-ethyl-4,4,4-trifluoro-3-oxobutanal?
2-ethyl-4,4,4-trifluoro-3-oxobutanal has a molecular weight of 168.11 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,4-trifluoro-3-oxobutanal is sourced from PubChem (CID 45119166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).