(2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol

C5H5F6IO — CID 89337752

IUPAC(2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol
SMILESOC[C@@H](I)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F6IO/c6-4(7,8)3(2(12)1-13)5(9,10)11/h2-3,13H,1H2/t2-/m1/s1
InChIKeyCAPLDOPZTCGLQA-UWTATZPHSA-N
MW321.99 g/mol
LogP2.52
Rot. Bonds2

About (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol

(2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol (PubChem CID 89337752) has the molecular formula C5H5F6IO and a molecular weight of 321.99 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol
PubChem CID89337752
Molecular FormulaC5H5F6IO
Molecular Weight321.99 g/mol
Exact Mass321.93
IUPAC Name(2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol
SMILESOC[C@@H](I)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F6IO/c6-4(7,8)3(2(12)1-13)5(9,10)11/h2-3,13H,1H2/t2-/m1/s1
InChIKeyCAPLDOPZTCGLQA-UWTATZPHSA-N
XLogP2.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.99
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-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 (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol (CID 89337752) is (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol is OC[C@@H](I)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol?
The InChIKey is CAPLDOPZTCGLQA-UWTATZPHSA-N. The full InChI is InChI=1S/C5H5F6IO/c6-4(7,8)3(2(12)1-13)5(9,10)11/h2-3,13H,1H2/t2-/m1/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol?
(2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol has a molecular weight of 321.99 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-iodo-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 89337752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).