[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate

C15H22F6O3 — CID 59705894

IUPAC[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate
SMILESCCCC(=O)OC(CC1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O3/c1-2-6-12(22)24-11(9-10-7-4-3-5-8-10)13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3
InChIKeyKVOYPUZWRKSRGX-UHFFFAOYSA-N
MW364.33 g/mol
LogP4.52
Rot. Bonds6

About [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate

[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate (PubChem CID 59705894) has the molecular formula C15H22F6O3 and a molecular weight of 364.33 g/mol. Its IUPAC name is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate.

Molecular Properties

Compound Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate
PubChem CID59705894
Molecular FormulaC15H22F6O3
Molecular Weight364.33 g/mol
Exact Mass364.15
IUPAC Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate
SMILESCCCC(=O)OC(CC1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O3/c1-2-6-12(22)24-11(9-10-7-4-3-5-8-10)13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3
InChIKeyKVOYPUZWRKSRGX-UHFFFAOYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
The IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate (CID 59705894) is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate.
What is the SMILES notation for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
The canonical SMILES for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate is CCCC(=O)OC(CC1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
The InChIKey is KVOYPUZWRKSRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O3/c1-2-6-12(22)24-11(9-10-7-4-3-5-8-10)13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3.
What are the key properties of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate?
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate has a molecular weight of 364.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] butanoate is sourced from PubChem (CID 59705894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).