1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol

C8H4F5IO — CID 24774054

IUPAC1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc(I)c(F)c1F)C(F)(F)F
InChIInChI=1S/C8H4F5IO/c9-5-3(7(15)8(11,12)13)1-2-4(14)6(5)10/h1-2,7,15H
InChIKeyJUMZMDQRNAHUJM-UHFFFAOYSA-N
MW338.01 g/mol
LogP3.17
Rot. Bonds1

About 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol

1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol (PubChem CID 24774054) has the molecular formula C8H4F5IO and a molecular weight of 338.01 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol
PubChem CID24774054
Molecular FormulaC8H4F5IO
Molecular Weight338.01 g/mol
Exact Mass337.92
IUPAC Name1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc(I)c(F)c1F)C(F)(F)F
InChIInChI=1S/C8H4F5IO/c9-5-3(7(15)8(11,12)13)1-2-4(14)6(5)10/h1-2,7,15H
InChIKeyJUMZMDQRNAHUJM-UHFFFAOYSA-N
XLogP3.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.01
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol (CID 24774054) is 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol is OC(c1ccc(I)c(F)c1F)C(F)(F)F.
What is the InChIKey of 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol?
The InChIKey is JUMZMDQRNAHUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5IO/c9-5-3(7(15)8(11,12)13)1-2-4(14)6(5)10/h1-2,7,15H.
What are the key properties of 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol?
1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol has a molecular weight of 338.01 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-iodophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 24774054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).