1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol

C13H7F6IO — CID 122541366

IUPAC1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol
SMILESOC(c1ccc(I)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F6IO/c14-12(15,16)11(21,13(17,18)19)9-5-6-10(20)8-4-2-1-3-7(8)9/h1-6,21H
InChIKeyOYHBSXZOPVFHAV-UHFFFAOYSA-N
MW420.09 g/mol
LogP4.76
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol (PubChem CID 122541366) has the molecular formula C13H7F6IO and a molecular weight of 420.09 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol
PubChem CID122541366
Molecular FormulaC13H7F6IO
Molecular Weight420.09 g/mol
Exact Mass419.94
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol
SMILESOC(c1ccc(I)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F6IO/c14-12(15,16)11(21,13(17,18)19)9-5-6-10(20)8-4-2-1-3-7(8)9/h1-6,21H
InChIKeyOYHBSXZOPVFHAV-UHFFFAOYSA-N
XLogP4.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol (CID 122541366) is 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol is OC(c1ccc(I)c2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol?
The InChIKey is OYHBSXZOPVFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6IO/c14-12(15,16)11(21,13(17,18)19)9-5-6-10(20)8-4-2-1-3-7(8)9/h1-6,21H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol has a molecular weight of 420.09 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol is sourced from PubChem (CID 122541366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).