[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate

C15H24F3IO3 — CID 162555485

IUPAC[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate
SMILESCCCC(C)(I)C(=O)OC1CCCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C15H24F3IO3/c1-4-9-13(2,19)12(20)22-11-8-6-5-7-10(11)14(3,21)15(16,17)18/h10-11,21H,4-9H2,1-3H3
InChIKeyAUIWKGSUNQTYTB-UHFFFAOYSA-N
MW436.25 g/mol
LogP4.40
Rot. Bonds5

About [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate

[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate (PubChem CID 162555485) has the molecular formula C15H24F3IO3 and a molecular weight of 436.25 g/mol. Its IUPAC name is [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate.

Molecular Properties

Compound Name[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate
PubChem CID162555485
Molecular FormulaC15H24F3IO3
Molecular Weight436.25 g/mol
Exact Mass436.07
IUPAC Name[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate
SMILESCCCC(C)(I)C(=O)OC1CCCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C15H24F3IO3/c1-4-9-13(2,19)12(20)22-11-8-6-5-7-10(11)14(3,21)15(16,17)18/h10-11,21H,4-9H2,1-3H3
InChIKeyAUIWKGSUNQTYTB-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate 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 [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate?
The IUPAC name of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate (CID 162555485) is [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate.
What is the SMILES notation for [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate?
The canonical SMILES for [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate is CCCC(C)(I)C(=O)OC1CCCCC1C(C)(O)C(F)(F)F.
What is the InChIKey of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate?
The InChIKey is AUIWKGSUNQTYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3IO3/c1-4-9-13(2,19)12(20)22-11-8-6-5-7-10(11)14(3,21)15(16,17)18/h10-11,21H,4-9H2,1-3H3.
What are the key properties of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate?
[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate has a molecular weight of 436.25 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate is sourced from PubChem (CID 162555485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).