methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate

C11H14F6O3 — CID 20826548

IUPACmethyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C11H14F6O3/c1-20-8(18)6-2-4-7(5-3-6)9(19,10(12,13)14)11(15,16)17/h6-7,19H,2-5H2,1H3
InChIKeyCBXJOUBVUJLGGC-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.82
Rot. Bonds2

About methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate

methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate (PubChem CID 20826548) has the molecular formula C11H14F6O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate
PubChem CID20826548
Molecular FormulaC11H14F6O3
Molecular Weight308.22 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C11H14F6O3/c1-20-8(18)6-2-4-7(5-3-6)9(19,10(12,13)14)11(15,16)17/h6-7,19H,2-5H2,1H3
InChIKeyCBXJOUBVUJLGGC-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate 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 methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate (CID 20826548) is methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CBXJOUBVUJLGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O3/c1-20-8(18)6-2-4-7(5-3-6)9(19,10(12,13)14)11(15,16)17/h6-7,19H,2-5H2,1H3.
What are the key properties of methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate?
methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 308.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20826548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).