5,5-difluorohexanal

C6H10F2O — CID 54564000

IUPAC5,5-difluorohexanal
SMILESCC(F)(F)CCCC=O
InChIInChI=1S/C6H10F2O/c1-6(7,8)4-2-3-5-9/h5H,2-4H2,1H3
InChIKeyOERSBMHYQHOUJL-UHFFFAOYSA-N
MW136.14 g/mol
LogP2.01
Rot. Bonds4

About 5,5-difluorohexanal

5,5-difluorohexanal (PubChem CID 54564000) has the molecular formula C6H10F2O and a molecular weight of 136.14 g/mol. Its IUPAC name is 5,5-difluorohexanal.

Molecular Properties

Compound Name5,5-difluorohexanal
PubChem CID54564000
Molecular FormulaC6H10F2O
Molecular Weight136.14 g/mol
Exact Mass136.07
IUPAC Name5,5-difluorohexanal
SMILESCC(F)(F)CCCC=O
InChIInChI=1S/C6H10F2O/c1-6(7,8)4-2-3-5-9/h5H,2-4H2,1H3
InChIKeyOERSBMHYQHOUJL-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluorohexanal?
The IUPAC name of 5,5-difluorohexanal (CID 54564000) is 5,5-difluorohexanal.
What is the SMILES notation for 5,5-difluorohexanal?
The canonical SMILES for 5,5-difluorohexanal is CC(F)(F)CCCC=O.
What is the InChIKey of 5,5-difluorohexanal?
The InChIKey is OERSBMHYQHOUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O/c1-6(7,8)4-2-3-5-9/h5H,2-4H2,1H3.
What are the key properties of 5,5-difluorohexanal?
5,5-difluorohexanal has a molecular weight of 136.14 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluorohexanal is sourced from PubChem (CID 54564000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).