(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate

C17H27FO2 — CID 58823640

IUPAC(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27FO2/c1-4-16(3,18)15(19)20-17(5-2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,4-10H2,1-3H3
InChIKeyCAYXCJVPSYJOIM-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.27
Rot. Bonds4

About (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate

(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate (PubChem CID 58823640) has the molecular formula C17H27FO2 and a molecular weight of 282.40 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
PubChem CID58823640
Molecular FormulaC17H27FO2
Molecular Weight282.40 g/mol
Exact Mass282.20
IUPAC Name(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27FO2/c1-4-16(3,18)15(19)20-17(5-2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,4-10H2,1-3H3
InChIKeyCAYXCJVPSYJOIM-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate (CID 58823640) is (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate?
The InChIKey is CAYXCJVPSYJOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO2/c1-4-16(3,18)15(19)20-17(5-2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,4-10H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate?
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate has a molecular weight of 282.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58823640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).