[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate

C13H18F6O3 — CID 59705884

IUPAC[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate
SMILESCCC(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O3/c1-2-9(20)22-10(8-6-4-3-5-7-8)11(21,12(14,15)16)13(17,18)19/h8,10,21H,2-7H2,1H3
InChIKeyAJHHXIWXULUONV-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.74
Rot. Bonds4

About [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate

[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate (PubChem CID 59705884) has the molecular formula C13H18F6O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate.

Molecular Properties

Compound Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate
PubChem CID59705884
Molecular FormulaC13H18F6O3
Molecular Weight336.27 g/mol
Exact Mass336.12
IUPAC Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate
SMILESCCC(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O3/c1-2-9(20)22-10(8-6-4-3-5-7-8)11(21,12(14,15)16)13(17,18)19/h8,10,21H,2-7H2,1H3
InChIKeyAJHHXIWXULUONV-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate?
The IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate (CID 59705884) is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate.
What is the SMILES notation for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate?
The canonical SMILES for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate is CCC(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate?
The InChIKey is AJHHXIWXULUONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O3/c1-2-9(20)22-10(8-6-4-3-5-7-8)11(21,12(14,15)16)13(17,18)19/h8,10,21H,2-7H2,1H3.
What are the key properties of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate?
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate has a molecular weight of 336.27 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] propanoate is sourced from PubChem (CID 59705884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).