2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid

C14H19F3O3 — CID 23113142

IUPAC2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(COC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c15-14(16,17)11(12(18)19)7-20-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,18,19)
InChIKeyYBXULUCCXPNYIG-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.23
Rot. Bonds4

About 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid

2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 23113142) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid
PubChem CID23113142
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(COC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c15-14(16,17)11(12(18)19)7-20-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,18,19)
InChIKeyYBXULUCCXPNYIG-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid 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-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid (CID 23113142) is 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid is O=C(O)C(COC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is YBXULUCCXPNYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c15-14(16,17)11(12(18)19)7-20-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,18,19).
What are the key properties of 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid?
2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 292.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxymethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 23113142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).