4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal

C6H6F6O — CID 25231733

IUPAC4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal
SMILESO=CC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H6F6O/c7-5(8,9)1-4(3-13)2-6(10,11)12/h3-4H,1-2H2
InChIKeyLPBOCGULFQLXAH-UHFFFAOYSA-N
MW208.10 g/mol
LogP2.71
Rot. Bonds3

About 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal

4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal (PubChem CID 25231733) has the molecular formula C6H6F6O and a molecular weight of 208.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal
PubChem CID25231733
Molecular FormulaC6H6F6O
Molecular Weight208.10 g/mol
Exact Mass208.03
IUPAC Name4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal
SMILESO=CC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H6F6O/c7-5(8,9)1-4(3-13)2-6(10,11)12/h3-4H,1-2H2
InChIKeyLPBOCGULFQLXAH-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal?
The IUPAC name of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal (CID 25231733) is 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal.
What is the SMILES notation for 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal?
The canonical SMILES for 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal is O=CC(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal?
The InChIKey is LPBOCGULFQLXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O/c7-5(8,9)1-4(3-13)2-6(10,11)12/h3-4H,1-2H2.
What are the key properties of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal?
4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal has a molecular weight of 208.10 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butanal is sourced from PubChem (CID 25231733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).