4,4,4-trifluoro-2-methylbutanal

C5H7F3O — CID 74349992

IUPAC4,4,4-trifluoro-2-methylbutanal
SMILESCC(C=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O/c1-4(3-9)2-5(6,7)8/h3-4H,2H2,1H3
InChIKeyMHPXLODATSRVIE-UHFFFAOYSA-N
MW140.10 g/mol
LogP1.77
Rot. Bonds2

About 4,4,4-trifluoro-2-methylbutanal

4,4,4-trifluoro-2-methylbutanal (PubChem CID 74349992) has the molecular formula C5H7F3O and a molecular weight of 140.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylbutanal.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylbutanal
PubChem CID74349992
Molecular FormulaC5H7F3O
Molecular Weight140.10 g/mol
Exact Mass140.04
IUPAC Name4,4,4-trifluoro-2-methylbutanal
SMILESCC(C=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O/c1-4(3-9)2-5(6,7)8/h3-4H,2H2,1H3
InChIKeyMHPXLODATSRVIE-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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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
2,2-Difluorocyclopropane-1-carbaldehyde
CID 20698456
3,3,3-Trifluoro-2,2-dimethylpropanal
CID 59951352
4,4-Difluoro-2,2-dimethylbutanal
CID 122240267
(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
Trifluorobutanal
CID 54507592
3,3,4,4,4-Pentafluoro-2-methylbutanal
CID 71335490

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylbutanal?
The IUPAC name of 4,4,4-trifluoro-2-methylbutanal (CID 74349992) is 4,4,4-trifluoro-2-methylbutanal.
What is the SMILES notation for 4,4,4-trifluoro-2-methylbutanal?
The canonical SMILES for 4,4,4-trifluoro-2-methylbutanal is CC(C=O)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methylbutanal?
The InChIKey is MHPXLODATSRVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O/c1-4(3-9)2-5(6,7)8/h3-4H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-methylbutanal?
4,4,4-trifluoro-2-methylbutanal has a molecular weight of 140.10 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylbutanal is sourced from PubChem (CID 74349992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).