[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

C19H23F9O3 — CID 20826503

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2)C(F)(F)F
InChIInChI=1S/C19H23F9O3/c1-3-13(2,17(20,21)22)12(29)31-15-7-10-4-11(8-15)6-14(5-10,9-15)16(30,18(23,24)25)19(26,27)28/h10-11,30H,3-9H2,1-2H3
InChIKeyLYGOCOOBTNBYCU-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.70
Rot. Bonds4

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20826503) has the molecular formula C19H23F9O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20826503
Molecular FormulaC19H23F9O3
Molecular Weight470.37 g/mol
Exact Mass470.15
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2)C(F)(F)F
InChIInChI=1S/C19H23F9O3/c1-3-13(2,17(20,21)22)12(29)31-15-7-10-4-11(8-15)6-14(5-10,9-15)16(30,18(23,24)25)19(26,27)28/h10-11,30H,3-9H2,1-2H3
InChIKeyLYGOCOOBTNBYCU-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 20826503) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2)C(F)(F)F.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is LYGOCOOBTNBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F9O3/c1-3-13(2,17(20,21)22)12(29)31-15-7-10-4-11(8-15)6-14(5-10,9-15)16(30,18(23,24)25)19(26,27)28/h10-11,30H,3-9H2,1-2H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 470.37 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20826503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).