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

C4H2F6O — CID 54400368

IUPAC3,3,3-trifluoro-2-(trifluoromethyl)propanal
SMILESO=CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O/c5-3(6,7)2(1-11)4(8,9)10/h1-2H
InChIKeyAVIPNMYNTNLJPB-UHFFFAOYSA-N
MW180.05 g/mol
LogP1.93
Rot. Bonds1

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

3,3,3-trifluoro-2-(trifluoromethyl)propanal (PubChem CID 54400368) has the molecular formula C4H2F6O and a molecular weight of 180.05 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(trifluoromethyl)propanal
PubChem CID54400368
Molecular FormulaC4H2F6O
Molecular Weight180.05 g/mol
Exact Mass180.00
IUPAC Name3,3,3-trifluoro-2-(trifluoromethyl)propanal
SMILESO=CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O/c5-3(6,7)2(1-11)4(8,9)10/h1-2H
InChIKeyAVIPNMYNTNLJPB-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.05
LogP ≤ 51.93
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-(trifluoromethyl)propanal?
The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)propanal (CID 54400368) is 3,3,3-trifluoro-2-(trifluoromethyl)propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-(trifluoromethyl)propanal?
The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)propanal is O=CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(trifluoromethyl)propanal?
The InChIKey is AVIPNMYNTNLJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O/c5-3(6,7)2(1-11)4(8,9)10/h1-2H.
What are the key properties of 3,3,3-trifluoro-2-(trifluoromethyl)propanal?
3,3,3-trifluoro-2-(trifluoromethyl)propanal has a molecular weight of 180.05 g/mol, XLogP of 1.93, 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-(trifluoromethyl)propanal is sourced from PubChem (CID 54400368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).