3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal

C5H3F7O — CID 2782614

IUPAC3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal
SMILESO=CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F7O/c6-3(1-2-13,4(7,8)9)5(10,11)12/h2H,1H2
InChIKeyFRWNFXLINJSLBN-UHFFFAOYSA-N
MW212.06 g/mol
LogP2.41
Rot. Bonds2

About 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal

3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal (PubChem CID 2782614) has the molecular formula C5H3F7O and a molecular weight of 212.06 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal
PubChem CID2782614
Molecular FormulaC5H3F7O
Molecular Weight212.06 g/mol
Exact Mass212.01
IUPAC Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal
SMILESO=CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F7O/c6-3(1-2-13,4(7,8)9)5(10,11)12/h2H,1H2
InChIKeyFRWNFXLINJSLBN-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.06
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Heptafluorobutyraldehyde
CID 67809
3,3,4,4,4-Pentafluorobutanal
CID 10374737
4,4,4-Trifluoro-2-methylbutanal
CID 74349992
(R)-2-Methyl-4,4,4-trifluorobutanal
CID 24905502
Perfluoropivalaldehyde
CID 53974631
Hexafluorobutanal
CID 54303528
3,3,3-Trifluoro-2-(trifluoromethyl)propanal
CID 54400368
3,3,4,4,4-Pentafluoro-2-methylbutanal
CID 71335490
2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanal
CID 18924230
2-(Difluoromethyl)-2,3,3,3-tetrafluoropropanal
CID 19373976
2,2,3,3,4-Pentafluorobutanal
CID 21243758
4,4,4-Trifluoro-2-(2,2,2-trifluoroethyl)butanal
CID 25231733

Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal?
The IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal (CID 2782614) is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal.
What is the SMILES notation for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal?
The canonical SMILES for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal is O=CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal?
The InChIKey is FRWNFXLINJSLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F7O/c6-3(1-2-13,4(7,8)9)5(10,11)12/h2H,1H2.
What are the key properties of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal?
3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal has a molecular weight of 212.06 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanal is sourced from PubChem (CID 2782614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).