1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate

C15H21F3O2 — CID 58225851

IUPAC1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H21F3O2/c1-9(15(16,17)18)13(19)20-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3
InChIKeyIZNGIYSHCZJYAV-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.94
Rot. Bonds3

About 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate

1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225851) has the molecular formula C15H21F3O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225851
Molecular FormulaC15H21F3O2
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H21F3O2/c1-9(15(16,17)18)13(19)20-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3
InChIKeyIZNGIYSHCZJYAV-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate (CID 58225851) is 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is IZNGIYSHCZJYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-9(15(16,17)18)13(19)20-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3.
What are the key properties of 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate?
1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 290.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).