4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol

C9H15F3O3 — CID 58455650

IUPAC4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol
SMILESCC(O)(C1CCC(O)CC1O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-8(15,9(10,11)12)6-3-2-5(13)4-7(6)14/h5-7,13-15H,2-4H2,1H3
InChIKeyPOEREMOPLLCAHH-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.82
Rot. Bonds1

About 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol

4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol (PubChem CID 58455650) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol
PubChem CID58455650
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol
SMILESCC(O)(C1CCC(O)CC1O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-8(15,9(10,11)12)6-3-2-5(13)4-7(6)14/h5-7,13-15H,2-4H2,1H3
InChIKeyPOEREMOPLLCAHH-UHFFFAOYSA-N
XLogP0.82
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol 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 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol (CID 58455650) is 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol is CC(O)(C1CCC(O)CC1O)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
The InChIKey is POEREMOPLLCAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-8(15,9(10,11)12)6-3-2-5(13)4-7(6)14/h5-7,13-15H,2-4H2,1H3.
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol?
4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol has a molecular weight of 228.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexane-1,3-diol is sourced from PubChem (CID 58455650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).