3,3,4,4,4-pentafluoro-2-methylbutanal

C5H5F5O — CID 71335490

IUPAC3,3,4,4,4-pentafluoro-2-methylbutanal
SMILESCC(C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F5O/c1-3(2-11)4(6,7)5(8,9)10/h2-3H,1H3
InChIKeyDKHFPSFEJWWBMM-UHFFFAOYSA-N
MW176.08 g/mol
LogP2.02
Rot. Bonds2

About 3,3,4,4,4-pentafluoro-2-methylbutanal

3,3,4,4,4-pentafluoro-2-methylbutanal (PubChem CID 71335490) has the molecular formula C5H5F5O and a molecular weight of 176.08 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-methylbutanal.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-methylbutanal
PubChem CID71335490
Molecular FormulaC5H5F5O
Molecular Weight176.08 g/mol
Exact Mass176.03
IUPAC Name3,3,4,4,4-pentafluoro-2-methylbutanal
SMILESCC(C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F5O/c1-3(2-11)4(6,7)5(8,9)10/h2-3H,1H3
InChIKeyDKHFPSFEJWWBMM-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.08
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3,3,3-trifluoropropanal
CID 2782188
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanal
CID 2782614
3,3-Difluorobutanal
CID 17868745
4,4,4-Trifluoro-2-methylbutanal
CID 74349992
4,4,5,5,5-Pentafluoro-2-(trifluoromethyl)pentanal
CID 23266237
(2R)-3,3,3-trifluoro-2-methylpropanal
CID 7023094
Propanal, 3,3,3-trifluoro-2-methyl-, (2S)-
CID 11400766
2,2-Difluorobutanal
CID 14422750
(R)-2-Methyl-4,4,4-trifluorobutanal
CID 24905502
3,3,3-Trifluoro-2-(trifluoromethyl)propanal
CID 54400368
Trifluorobutanal
CID 54507592
2,2-Bis(trifluoromethyl)propanal
CID 59540695

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-methylbutanal?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-methylbutanal (CID 71335490) is 3,3,4,4,4-pentafluoro-2-methylbutanal.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-methylbutanal?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-methylbutanal is CC(C=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-methylbutanal?
The InChIKey is DKHFPSFEJWWBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O/c1-3(2-11)4(6,7)5(8,9)10/h2-3H,1H3.
What are the key properties of 3,3,4,4,4-pentafluoro-2-methylbutanal?
3,3,4,4,4-pentafluoro-2-methylbutanal has a molecular weight of 176.08 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-methylbutanal is sourced from PubChem (CID 71335490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).