3,3-bis(fluoromethyl)pentanal

C7H12F2O — CID 86644172

IUPAC3,3-bis(fluoromethyl)pentanal
SMILESCCC(CF)(CF)CC=O
InChIInChI=1S/C7H12F2O/c1-2-7(5-8,6-9)3-4-10/h4H,2-3,5-6H2,1H3
InChIKeyMRUGPUUADNHIMR-UHFFFAOYSA-N
MW150.17 g/mol
LogP1.91
Rot. Bonds5

About 3,3-bis(fluoromethyl)pentanal

3,3-bis(fluoromethyl)pentanal (PubChem CID 86644172) has the molecular formula C7H12F2O and a molecular weight of 150.17 g/mol. Its IUPAC name is 3,3-bis(fluoromethyl)pentanal.

Molecular Properties

Compound Name3,3-bis(fluoromethyl)pentanal
PubChem CID86644172
Molecular FormulaC7H12F2O
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name3,3-bis(fluoromethyl)pentanal
SMILESCCC(CF)(CF)CC=O
InChIInChI=1S/C7H12F2O/c1-2-7(5-8,6-9)3-4-10/h4H,2-3,5-6H2,1H3
InChIKeyMRUGPUUADNHIMR-UHFFFAOYSA-N
XLogP1.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 51.91
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 3,3-bis(fluoromethyl)pentanal?
The IUPAC name of 3,3-bis(fluoromethyl)pentanal (CID 86644172) is 3,3-bis(fluoromethyl)pentanal.
What is the SMILES notation for 3,3-bis(fluoromethyl)pentanal?
The canonical SMILES for 3,3-bis(fluoromethyl)pentanal is CCC(CF)(CF)CC=O.
What is the InChIKey of 3,3-bis(fluoromethyl)pentanal?
The InChIKey is MRUGPUUADNHIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O/c1-2-7(5-8,6-9)3-4-10/h4H,2-3,5-6H2,1H3.
What are the key properties of 3,3-bis(fluoromethyl)pentanal?
3,3-bis(fluoromethyl)pentanal has a molecular weight of 150.17 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(fluoromethyl)pentanal is sourced from PubChem (CID 86644172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).