3-[2-(difluoromethyl)-3-iodophenyl]propanal

C10H9F2IO — CID 134621173

IUPAC3-[2-(difluoromethyl)-3-iodophenyl]propanal
SMILESO=CCCc1cccc(I)c1C(F)F
InChIInChI=1S/C10H9F2IO/c11-10(12)9-7(4-2-6-14)3-1-5-8(9)13/h1,3,5-6,10H,2,4H2
InChIKeyTZCUFFFXVSYNRW-UHFFFAOYSA-N
MW310.08 g/mol
LogP3.36
Rot. Bonds4

About 3-[2-(difluoromethyl)-3-iodophenyl]propanal

3-[2-(difluoromethyl)-3-iodophenyl]propanal (PubChem CID 134621173) has the molecular formula C10H9F2IO and a molecular weight of 310.08 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-3-iodophenyl]propanal.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-3-iodophenyl]propanal
PubChem CID134621173
Molecular FormulaC10H9F2IO
Molecular Weight310.08 g/mol
Exact Mass309.97
IUPAC Name3-[2-(difluoromethyl)-3-iodophenyl]propanal
SMILESO=CCCc1cccc(I)c1C(F)F
InChIInChI=1S/C10H9F2IO/c11-10(12)9-7(4-2-6-14)3-1-5-8(9)13/h1,3,5-6,10H,2,4H2
InChIKeyTZCUFFFXVSYNRW-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.08
LogP ≤ 53.36
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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Related Compounds

3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
CID 134621169
3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
CID 117287739
3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
CID 117305936
3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112
3-(2-methylphenyl)propanal
CID 15191870
3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal
CID 134638221
3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal
CID 134638522
3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
CID 134621335
3-(3-fluoro-2-hydroxyphenyl)propanal
CID 117276587
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-3-iodophenyl]propanal?
The IUPAC name of 3-[2-(difluoromethyl)-3-iodophenyl]propanal (CID 134621173) is 3-[2-(difluoromethyl)-3-iodophenyl]propanal.
What is the SMILES notation for 3-[2-(difluoromethyl)-3-iodophenyl]propanal?
The canonical SMILES for 3-[2-(difluoromethyl)-3-iodophenyl]propanal is O=CCCc1cccc(I)c1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-3-iodophenyl]propanal?
The InChIKey is TZCUFFFXVSYNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IO/c11-10(12)9-7(4-2-6-14)3-1-5-8(9)13/h1,3,5-6,10H,2,4H2.
What are the key properties of 3-[2-(difluoromethyl)-3-iodophenyl]propanal?
3-[2-(difluoromethyl)-3-iodophenyl]propanal has a molecular weight of 310.08 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-3-iodophenyl]propanal is sourced from PubChem (CID 134621173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).