(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate

C15H21F3O3 — CID 58225979

IUPAC(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-9(15(16,17)18)12(19)21-8-13-3-10-2-11(4-13)6-14(20,5-10)7-13/h9-11,20H,2-8H2,1H3
InChIKeyYRNCXEOPYYIHPM-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.06
Rot. Bonds3

About (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate

(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225979) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225979
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Name(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-9(15(16,17)18)12(19)21-8-13-3-10-2-11(4-13)6-14(20,5-10)7-13/h9-11,20H,2-8H2,1H3
InChIKeyYRNCXEOPYYIHPM-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate (CID 58225979) is (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is YRNCXEOPYYIHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-9(15(16,17)18)12(19)21-8-13-3-10-2-11(4-13)6-14(20,5-10)7-13/h9-11,20H,2-8H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate?
(3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 306.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).