3-[3-bromo-4-(difluoromethyl)phenyl]propanal

C10H9BrF2O — CID 117411661

IUPAC3-[3-bromo-4-(difluoromethyl)phenyl]propanal
SMILESO=CCCc1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C10H9BrF2O/c11-9-6-7(2-1-5-14)3-4-8(9)10(12)13/h3-6,10H,1-2H2
InChIKeyJUWMPYFBGUEYIO-UHFFFAOYSA-N
MW263.08 g/mol
LogP3.52
Rot. Bonds4

About 3-[3-bromo-4-(difluoromethyl)phenyl]propanal

3-[3-bromo-4-(difluoromethyl)phenyl]propanal (PubChem CID 117411661) has the molecular formula C10H9BrF2O and a molecular weight of 263.08 g/mol. Its IUPAC name is 3-[3-bromo-4-(difluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-bromo-4-(difluoromethyl)phenyl]propanal
PubChem CID117411661
Molecular FormulaC10H9BrF2O
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name3-[3-bromo-4-(difluoromethyl)phenyl]propanal
SMILESO=CCCc1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C10H9BrF2O/c11-9-6-7(2-1-5-14)3-4-8(9)10(12)13/h3-6,10H,1-2H2
InChIKeyJUWMPYFBGUEYIO-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 53.52
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-bromo-4-(difluoromethyl)phenyl]propanal?
The IUPAC name of 3-[3-bromo-4-(difluoromethyl)phenyl]propanal (CID 117411661) is 3-[3-bromo-4-(difluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-bromo-4-(difluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[3-bromo-4-(difluoromethyl)phenyl]propanal is O=CCCc1ccc(C(F)F)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(difluoromethyl)phenyl]propanal?
The InChIKey is JUWMPYFBGUEYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O/c11-9-6-7(2-1-5-14)3-4-8(9)10(12)13/h3-6,10H,1-2H2.
What are the key properties of 3-[3-bromo-4-(difluoromethyl)phenyl]propanal?
3-[3-bromo-4-(difluoromethyl)phenyl]propanal has a molecular weight of 263.08 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(difluoromethyl)phenyl]propanal is sourced from PubChem (CID 117411661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).