[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate

C17H23F3O3 — CID 59616251

IUPAC[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C17H23F3O3/c1-10(2)13(21)23-16-7-11-4-12(8-16)6-15(5-11,9-16)14(3,22)17(18,19)20/h11-12,22H,1,4-9H2,2-3H3
InChIKeySNUOTLFOJQFDPY-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.76
Rot. Bonds3

About [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate

[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 59616251) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
PubChem CID59616251
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C17H23F3O3/c1-10(2)13(21)23-16-7-11-4-12(8-16)6-15(5-11,9-16)14(3,22)17(18,19)20/h11-12,22H,1,4-9H2,2-3H3
InChIKeySNUOTLFOJQFDPY-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate 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-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate (CID 59616251) is [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(C)(O)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is SNUOTLFOJQFDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-10(2)13(21)23-16-7-11-4-12(8-16)6-15(5-11,9-16)14(3,22)17(18,19)20/h11-12,22H,1,4-9H2,2-3H3.
What are the key properties of [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate?
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59616251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).