3,3,3-trifluoro-2,2-dimethylpropanal

C5H7F3O — CID 59951352

IUPAC3,3,3-trifluoro-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(F)(F)F
InChIInChI=1S/C5H7F3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3
InChIKeyWJJZHSXJQPNZOY-UHFFFAOYSA-N
MW140.10 g/mol
LogP1.77
Rot. Bonds1

About 3,3,3-trifluoro-2,2-dimethylpropanal

3,3,3-trifluoro-2,2-dimethylpropanal (PubChem CID 59951352) has the molecular formula C5H7F3O and a molecular weight of 140.10 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-dimethylpropanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-dimethylpropanal
PubChem CID59951352
Molecular FormulaC5H7F3O
Molecular Weight140.10 g/mol
Exact Mass140.04
IUPAC Name3,3,3-trifluoro-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(F)(F)F
InChIInChI=1S/C5H7F3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3
InChIKeyWJJZHSXJQPNZOY-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 3,3,3-trifluoro-2,2-dimethylpropanal?
The IUPAC name of 3,3,3-trifluoro-2,2-dimethylpropanal (CID 59951352) is 3,3,3-trifluoro-2,2-dimethylpropanal.
What is the SMILES notation for 3,3,3-trifluoro-2,2-dimethylpropanal?
The canonical SMILES for 3,3,3-trifluoro-2,2-dimethylpropanal is CC(C)(C=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2,2-dimethylpropanal?
The InChIKey is WJJZHSXJQPNZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3.
What are the key properties of 3,3,3-trifluoro-2,2-dimethylpropanal?
3,3,3-trifluoro-2,2-dimethylpropanal has a molecular weight of 140.10 g/mol, XLogP of 1.77, 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-2,2-dimethylpropanal is sourced from PubChem (CID 59951352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).