3-[3,5-bis(difluoromethyl)phenyl]propanal

C11H10F4O — CID 166641239

IUPAC3-[3,5-bis(difluoromethyl)phenyl]propanal
SMILESO=CCCc1cc(C(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H10F4O/c12-10(13)8-4-7(2-1-3-16)5-9(6-8)11(14)15/h3-6,10-11H,1-2H2
InChIKeySTDNSNWJNFXSIG-UHFFFAOYSA-N
MW234.19 g/mol
LogP3.69
Rot. Bonds5

About 3-[3,5-bis(difluoromethyl)phenyl]propanal

3-[3,5-bis(difluoromethyl)phenyl]propanal (PubChem CID 166641239) has the molecular formula C11H10F4O and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-[3,5-bis(difluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3,5-bis(difluoromethyl)phenyl]propanal
PubChem CID166641239
Molecular FormulaC11H10F4O
Molecular Weight234.19 g/mol
Exact Mass234.07
IUPAC Name3-[3,5-bis(difluoromethyl)phenyl]propanal
SMILESO=CCCc1cc(C(F)F)cc(C(F)F)c1
InChIInChI=1S/C11H10F4O/c12-10(13)8-4-7(2-1-3-16)5-9(6-8)11(14)15/h3-6,10-11H,1-2H2
InChIKeySTDNSNWJNFXSIG-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 53.69
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-[3,5-bis(difluoromethyl)phenyl]propanal?
The IUPAC name of 3-[3,5-bis(difluoromethyl)phenyl]propanal (CID 166641239) is 3-[3,5-bis(difluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[3,5-bis(difluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[3,5-bis(difluoromethyl)phenyl]propanal is O=CCCc1cc(C(F)F)cc(C(F)F)c1.
What is the InChIKey of 3-[3,5-bis(difluoromethyl)phenyl]propanal?
The InChIKey is STDNSNWJNFXSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O/c12-10(13)8-4-7(2-1-3-16)5-9(6-8)11(14)15/h3-6,10-11H,1-2H2.
What are the key properties of 3-[3,5-bis(difluoromethyl)phenyl]propanal?
3-[3,5-bis(difluoromethyl)phenyl]propanal has a molecular weight of 234.19 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(difluoromethyl)phenyl]propanal is sourced from PubChem (CID 166641239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).