[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate

C20H28F6O4 — CID 59440512

IUPAC[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OCC(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C20H28F6O4/c1-4-15(2,3)14(27)30-17-8-12-5-13(9-17)7-16(6-12,10-17)29-11-18(28,19(21,22)23)20(24,25)26/h12-13,28H,4-11H2,1-3H3
InChIKeyNRUBHTGEFUQFAV-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.93
Rot. Bonds6

About [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate

[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 59440512) has the molecular formula C20H28F6O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID59440512
Molecular FormulaC20H28F6O4
Molecular Weight446.43 g/mol
Exact Mass446.19
IUPAC Name[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OCC(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C20H28F6O4/c1-4-15(2,3)14(27)30-17-8-12-5-13(9-17)7-16(6-12,10-17)29-11-18(28,19(21,22)23)20(24,25)26/h12-13,28H,4-11H2,1-3H3
InChIKeyNRUBHTGEFUQFAV-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate (CID 59440512) is [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(OCC(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is NRUBHTGEFUQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O4/c1-4-15(2,3)14(27)30-17-8-12-5-13(9-17)7-16(6-12,10-17)29-11-18(28,19(21,22)23)20(24,25)26/h12-13,28H,4-11H2,1-3H3.
What are the key properties of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate?
[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 446.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59440512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).