1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol

C12H5F12IO2 — CID 2737797

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
SMILESOC(c1cc(I)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H
InChIKeyKVOQFAYORNCNFD-UHFFFAOYSA-N
MW536.05 g/mol
LogP4.92
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol (PubChem CID 2737797) has the molecular formula C12H5F12IO2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
PubChem CID2737797
Molecular FormulaC12H5F12IO2
Molecular Weight536.05 g/mol
Exact Mass535.91
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
SMILESOC(c1cc(I)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H
InChIKeyKVOQFAYORNCNFD-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol 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

alpha1,alpha1,alpha3,alpha3-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol
CID 69933
alpha,alpha'-Dihydroxy-1,3-diisopropylbenzene
CID 74816
alpha,alpha-Bis(trifluoromethyl)benzyl alcohol
CID 69748
2-(p-Tolyl)hexafluoroisopropanol
CID 74829
1,4-Bis(2-hydroxyhexafluoroisopropyl)benzene
CID 631065
2-(3,5-Bis(trifluoromethyl)phenyl)propan-2-ol
CID 620779
1,1,1,3,3,3-Hexafluoro-2-(2-iodo-5-methylphenyl)propan-2-ol
CID 329555
5-(Perfluorooctyl)-1,3-bis(bis(trifluoromethyl)hydroxymethyl)benzene
CID 13212501
2,4-Pentanediol, 4-(p-tolyl)-1,1,1-trifluoro-2-(trifluoromethyl)-
CID 294167
1,1,1-Trifluoro-2-phenyl-3-buten-2-ol
CID 2734576
1,4-Bis(alpha-hydroxyhexafluoroisopropyl)benzene hydrate
CID 16212468
1-[3,5-Bis(trifluoromethyl)phenyl]cyclopropan-1-ol
CID 2804380

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol (CID 2737797) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol is OC(c1cc(I)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol?
The InChIKey is KVOQFAYORNCNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol has a molecular weight of 536.05 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol is sourced from PubChem (CID 2737797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).