3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal

C5H4F6O — CID 59540695

IUPAC3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal
SMILESCC(C=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O/c1-3(2-12,4(6,7)8)5(9,10)11/h2H,1H3
InChIKeyNSJFBSLIUHKCSQ-UHFFFAOYSA-N
MW194.07 g/mol
LogP2.32
Rot. Bonds1

About 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal

3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal (PubChem CID 59540695) has the molecular formula C5H4F6O and a molecular weight of 194.07 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal
PubChem CID59540695
Molecular FormulaC5H4F6O
Molecular Weight194.07 g/mol
Exact Mass194.02
IUPAC Name3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal
SMILESCC(C=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O/c1-3(2-12,4(6,7)8)5(9,10)11/h2H,1H3
InChIKeyNSJFBSLIUHKCSQ-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 52.32
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 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal (CID 59540695) is 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal is CC(C=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal?
The InChIKey is NSJFBSLIUHKCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O/c1-3(2-12,4(6,7)8)5(9,10)11/h2H,1H3.
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal?
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal has a molecular weight of 194.07 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanal is sourced from PubChem (CID 59540695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).