2-(difluoromethyl)-4,4,4-trifluorobutanal

C5H5F5O — CID 84767037

IUPAC2-(difluoromethyl)-4,4,4-trifluorobutanal
SMILESO=CC(CC(F)(F)F)C(F)F
InChIInChI=1S/C5H5F5O/c6-4(7)3(2-11)1-5(8,9)10/h2-4H,1H2
InChIKeyPFHVYZHWUVAHHB-UHFFFAOYSA-N
MW176.08 g/mol
LogP2.02
Rot. Bonds3

About 2-(difluoromethyl)-4,4,4-trifluorobutanal

2-(difluoromethyl)-4,4,4-trifluorobutanal (PubChem CID 84767037) has the molecular formula C5H5F5O and a molecular weight of 176.08 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name2-(difluoromethyl)-4,4,4-trifluorobutanal
PubChem CID84767037
Molecular FormulaC5H5F5O
Molecular Weight176.08 g/mol
Exact Mass176.03
IUPAC Name2-(difluoromethyl)-4,4,4-trifluorobutanal
SMILESO=CC(CC(F)(F)F)C(F)F
InChIInChI=1S/C5H5F5O/c6-4(7)3(2-11)1-5(8,9)10/h2-4H,1H2
InChIKeyPFHVYZHWUVAHHB-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4,4,4-trifluorobutanal?
The IUPAC name of 2-(difluoromethyl)-4,4,4-trifluorobutanal (CID 84767037) is 2-(difluoromethyl)-4,4,4-trifluorobutanal.
What is the SMILES notation for 2-(difluoromethyl)-4,4,4-trifluorobutanal?
The canonical SMILES for 2-(difluoromethyl)-4,4,4-trifluorobutanal is O=CC(CC(F)(F)F)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4,4,4-trifluorobutanal?
The InChIKey is PFHVYZHWUVAHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O/c6-4(7)3(2-11)1-5(8,9)10/h2-4H,1H2.
What are the key properties of 2-(difluoromethyl)-4,4,4-trifluorobutanal?
2-(difluoromethyl)-4,4,4-trifluorobutanal has a molecular weight of 176.08 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,4,4-trifluorobutanal is sourced from PubChem (CID 84767037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).