2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid

C12H9F6IO4 — CID 168826337

IUPAC2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)cc1OCC(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C12H9F6IO4/c13-10(14,4-20)12(17,18)11(15,16)5-23-8-3-6(19)1-2-7(8)9(21)22/h1-3,20H,4-5H2,(H,21,22)
InChIKeyCTWKDXFADNUYNE-UHFFFAOYSA-N
MW458.09 g/mol
LogP3.27
Rot. Bonds7

About 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid

2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid (PubChem CID 168826337) has the molecular formula C12H9F6IO4 and a molecular weight of 458.09 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid
PubChem CID168826337
Molecular FormulaC12H9F6IO4
Molecular Weight458.09 g/mol
Exact Mass457.94
IUPAC Name2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)cc1OCC(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C12H9F6IO4/c13-10(14,4-20)12(17,18)11(15,16)5-23-8-3-6(19)1-2-7(8)9(21)22/h1-3,20H,4-5H2,(H,21,22)
InChIKeyCTWKDXFADNUYNE-UHFFFAOYSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide
CID 172646946
2-[tert-butyl(dimethyl)silyl]oxy-4-iodobenzoic acid
CID 167731636
4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
CID 106954864
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 107014268
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
2,5-bis(2,2,2-tribromoethoxy)benzoic acid
CID 23054238
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
4-chloro-2-(4-iodophenoxy)benzoic acid
CID 63514896
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 131873409

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid?
The IUPAC name of 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid (CID 168826337) is 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid?
The canonical SMILES for 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid is O=C(O)c1ccc(I)cc1OCC(F)(F)C(F)(F)C(F)(F)CO.
What is the InChIKey of 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid?
The InChIKey is CTWKDXFADNUYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6IO4/c13-10(14,4-20)12(17,18)11(15,16)5-23-8-3-6(19)1-2-7(8)9(21)22/h1-3,20H,4-5H2,(H,21,22).
What are the key properties of 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid?
2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid has a molecular weight of 458.09 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid is sourced from PubChem (CID 168826337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).