3-chloro-4,4,4-trifluorobutanal

C4H4ClF3O — CID 12051376

IUPAC3-chloro-4,4,4-trifluorobutanal
SMILESO=CCC(Cl)C(F)(F)F
InChIInChI=1S/C4H4ClF3O/c5-3(1-2-9)4(6,7)8/h2-3H,1H2
InChIKeyJEKQGIFXYHHRHM-UHFFFAOYSA-N
MW160.52 g/mol
LogP1.75
Rot. Bonds2

About 3-chloro-4,4,4-trifluorobutanal

3-chloro-4,4,4-trifluorobutanal (PubChem CID 12051376) has the molecular formula C4H4ClF3O and a molecular weight of 160.52 g/mol. Its IUPAC name is 3-chloro-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name3-chloro-4,4,4-trifluorobutanal
PubChem CID12051376
Molecular FormulaC4H4ClF3O
Molecular Weight160.52 g/mol
Exact Mass159.99
IUPAC Name3-chloro-4,4,4-trifluorobutanal
SMILESO=CCC(Cl)C(F)(F)F
InChIInChI=1S/C4H4ClF3O/c5-3(1-2-9)4(6,7)8/h2-3H,1H2
InChIKeyJEKQGIFXYHHRHM-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.52
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4,4-trifluorobutanal?
The IUPAC name of 3-chloro-4,4,4-trifluorobutanal (CID 12051376) is 3-chloro-4,4,4-trifluorobutanal.
What is the SMILES notation for 3-chloro-4,4,4-trifluorobutanal?
The canonical SMILES for 3-chloro-4,4,4-trifluorobutanal is O=CCC(Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-4,4,4-trifluorobutanal?
The InChIKey is JEKQGIFXYHHRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF3O/c5-3(1-2-9)4(6,7)8/h2-3H,1H2.
What are the key properties of 3-chloro-4,4,4-trifluorobutanal?
3-chloro-4,4,4-trifluorobutanal has a molecular weight of 160.52 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4,4-trifluorobutanal is sourced from PubChem (CID 12051376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).