3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid

C9H5F4IO2 — CID 162738196

IUPAC3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1cc(F)c(F)cc1I
InChIInChI=1S/C9H5F4IO2/c10-5-1-4(7(14)2-6(5)11)3-9(12,13)8(15)16/h1-2H,3H2,(H,15,16)
InChIKeyBRPMMEMYDJUKQZ-UHFFFAOYSA-N
MW348.03 g/mol
LogP2.83
Rot. Bonds3

About 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid

3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid (PubChem CID 162738196) has the molecular formula C9H5F4IO2 and a molecular weight of 348.03 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid
PubChem CID162738196
Molecular FormulaC9H5F4IO2
Molecular Weight348.03 g/mol
Exact Mass347.93
IUPAC Name3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1cc(F)c(F)cc1I
InChIInChI=1S/C9H5F4IO2/c10-5-1-4(7(14)2-6(5)11)3-9(12,13)8(15)16/h1-2H,3H2,(H,15,16)
InChIKeyBRPMMEMYDJUKQZ-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid (CID 162738196) is 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid is O=C(O)C(F)(F)Cc1cc(F)c(F)cc1I.
What is the InChIKey of 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid?
The InChIKey is BRPMMEMYDJUKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4IO2/c10-5-1-4(7(14)2-6(5)11)3-9(12,13)8(15)16/h1-2H,3H2,(H,15,16).
What are the key properties of 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid?
3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid has a molecular weight of 348.03 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-iodophenyl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 162738196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).