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

C16H24F6O3 — CID 58545322

IUPAC[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O3/c1-4-13(2,3)12(23)25-11(10-8-6-5-7-9-10)14(24,15(17,18)19)16(20,21)22/h10-11,24H,4-9H2,1-3H3
InChIKeyYRCCSTIHIHQSPR-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.77
Rot. Bonds5

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

[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate (PubChem CID 58545322) has the molecular formula C16H24F6O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate
PubChem CID58545322
Molecular FormulaC16H24F6O3
Molecular Weight378.35 g/mol
Exact Mass378.16
IUPAC Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H24F6O3/c1-4-13(2,3)12(23)25-11(10-8-6-5-7-9-10)14(24,15(17,18)19)16(20,21)22/h10-11,24H,4-9H2,1-3H3
InChIKeyYRCCSTIHIHQSPR-UHFFFAOYSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.77
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] 2,2-dimethylbutanoate?
The IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate (CID 58545322) is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=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] 2,2-dimethylbutanoate?
The InChIKey is YRCCSTIHIHQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O3/c1-4-13(2,3)12(23)25-11(10-8-6-5-7-9-10)14(24,15(17,18)19)16(20,21)22/h10-11,24H,4-9H2,1-3H3.
What are the key properties of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate?
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate has a molecular weight of 378.35 g/mol, XLogP of 4.77, 5 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).