(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate

C16H22F8O3 — CID 59153591

IUPAC(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate
SMILESCCC1CC(C(=O)OC(C)CC(C)(O)C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C16H22F8O3/c1-5-9-6-10(15(20,21)14(9,19)13(4,17)18)11(25)27-8(2)7-12(3,26)16(22,23)24/h8-10,26H,5-7H2,1-4H3
InChIKeyBRTKXBLDEWUGGV-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.67
Rot. Bonds6

About (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate

(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate (PubChem CID 59153591) has the molecular formula C16H22F8O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate
PubChem CID59153591
Molecular FormulaC16H22F8O3
Molecular Weight414.33 g/mol
Exact Mass414.14
IUPAC Name(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate
SMILESCCC1CC(C(=O)OC(C)CC(C)(O)C(F)(F)F)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C16H22F8O3/c1-5-9-6-10(15(20,21)14(9,19)13(4,17)18)11(25)27-8(2)7-12(3,26)16(22,23)24/h8-10,26H,5-7H2,1-4H3
InChIKeyBRTKXBLDEWUGGV-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
The IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate (CID 59153591) is (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate.
What is the SMILES notation for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
The canonical SMILES for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate is CCC1CC(C(=O)OC(C)CC(C)(O)C(F)(F)F)C(F)(F)C1(F)C(C)(F)F.
What is the InChIKey of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
The InChIKey is BRTKXBLDEWUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8O3/c1-5-9-6-10(15(20,21)14(9,19)13(4,17)18)11(25)27-8(2)7-12(3,26)16(22,23)24/h8-10,26H,5-7H2,1-4H3.
What are the key properties of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate has a molecular weight of 414.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate is sourced from PubChem (CID 59153591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).