[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate

C14H22F6O3 — CID 58545316

IUPAC[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC)(CC)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H22F6O3/c1-6-10(4,5)9(21)23-11(7-2,8-3)12(22,13(15,16)17)14(18,19)20/h22H,6-8H2,1-5H3
InChIKeyUIXVBZHPLFAGHR-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.38
Rot. Bonds6

About [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate

[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58545316) has the molecular formula C14H22F6O3 and a molecular weight of 352.32 g/mol. Its IUPAC name is [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
PubChem CID58545316
Molecular FormulaC14H22F6O3
Molecular Weight352.32 g/mol
Exact Mass352.15
IUPAC Name[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC)(CC)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H22F6O3/c1-6-10(4,5)9(21)23-11(7-2,8-3)12(22,13(15,16)17)14(18,19)20/h22H,6-8H2,1-5H3
InChIKeyUIXVBZHPLFAGHR-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate (CID 58545316) is [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC)(CC)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is UIXVBZHPLFAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F6O3/c1-6-10(4,5)9(21)23-11(7-2,8-3)12(22,13(15,16)17)14(18,19)20/h22H,6-8H2,1-5H3.
What are the key properties of [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate?
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 352.32 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).