[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate

C15H22F6O3 — CID 20826527

IUPAC[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(CC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H22F6O3/c1-3-9(2)12(22)24-11-6-4-10(5-7-11)8-13(23,14(16,17)18)15(19,20)21/h9-11,23H,3-8H2,1-2H3
InChIKeyCPGDOUBBSDCNFG-UHFFFAOYSA-N
MW364.33 g/mol
LogP4.38
Rot. Bonds5

About [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate

[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate (PubChem CID 20826527) has the molecular formula C15H22F6O3 and a molecular weight of 364.33 g/mol. Its IUPAC name is [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate
PubChem CID20826527
Molecular FormulaC15H22F6O3
Molecular Weight364.33 g/mol
Exact Mass364.15
IUPAC Name[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(CC(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H22F6O3/c1-3-9(2)12(22)24-11-6-4-10(5-7-11)8-13(23,14(16,17)18)15(19,20)21/h9-11,23H,3-8H2,1-2H3
InChIKeyCPGDOUBBSDCNFG-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate?
The IUPAC name of [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate (CID 20826527) is [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate is CCC(C)C(=O)OC1CCC(CC(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate?
The InChIKey is CPGDOUBBSDCNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O3/c1-3-9(2)12(22)24-11-6-4-10(5-7-11)8-13(23,14(16,17)18)15(19,20)21/h9-11,23H,3-8H2,1-2H3.
What are the key properties of [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate?
[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate has a molecular weight of 364.33 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 20826527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).