[2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate

C19H29F3O2 — CID 122663943

IUPAC[2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29F3O2/c1-5-16(2,3)15(23)24-17(4,19(20,21)22)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3
InChIKeyNALFSWGQXFBDAE-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.50
Rot. Bonds4

About [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate

[2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 122663943) has the molecular formula C19H29F3O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate
PubChem CID122663943
Molecular FormulaC19H29F3O2
Molecular Weight346.43 g/mol
Exact Mass346.21
IUPAC Name[2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29F3O2/c1-5-16(2,3)15(23)24-17(4,19(20,21)22)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3
InChIKeyNALFSWGQXFBDAE-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate 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 [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate (CID 122663943) is [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is NALFSWGQXFBDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O2/c1-5-16(2,3)15(23)24-17(4,19(20,21)22)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3.
What are the key properties of [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate?
[2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 346.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-1,1,1-trifluoropropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 122663943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).