3-[4-iodo-3-(trifluoromethyl)phenyl]propanal

C10H8F3IO — CID 134638258

IUPAC3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
SMILESO=CCCc1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3IO/c11-10(12,13)8-6-7(2-1-5-15)3-4-9(8)14/h3-6H,1-2H2
InChIKeyYYMBBKSDGFKTCI-UHFFFAOYSA-N
MW328.07 g/mol
LogP3.44
Rot. Bonds3

About 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal

3-[4-iodo-3-(trifluoromethyl)phenyl]propanal (PubChem CID 134638258) has the molecular formula C10H8F3IO and a molecular weight of 328.07 g/mol. Its IUPAC name is 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
PubChem CID134638258
Molecular FormulaC10H8F3IO
Molecular Weight328.07 g/mol
Exact Mass327.96
IUPAC Name3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
SMILESO=CCCc1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3IO/c11-10(12,13)8-6-7(2-1-5-15)3-4-9(8)14/h3-6H,1-2H2
InChIKeyYYMBBKSDGFKTCI-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.07
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal (CID 134638258) is 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal is O=CCCc1ccc(I)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal?
The InChIKey is YYMBBKSDGFKTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO/c11-10(12,13)8-6-7(2-1-5-15)3-4-9(8)14/h3-6H,1-2H2.
What are the key properties of 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal?
3-[4-iodo-3-(trifluoromethyl)phenyl]propanal has a molecular weight of 328.07 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-3-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 134638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).