3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate

C17H20F6O4 — CID 91723816

IUPAC3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C(=O)OCC(F)(F)F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H20F6O4/c1-9(17(21,22)23)27-13(25)15-5-10-2-11(6-15)4-14(3-10,7-15)12(24)26-8-16(18,19)20/h9-11H,2-8H2,1H3
InChIKeyODTWDKOWSDFUQE-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.17
Rot. Bonds4

About 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate

3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate (PubChem CID 91723816) has the molecular formula C17H20F6O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate
PubChem CID91723816
Molecular FormulaC17H20F6O4
Molecular Weight402.33 g/mol
Exact Mass402.13
IUPAC Name3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C(=O)OCC(F)(F)F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H20F6O4/c1-9(17(21,22)23)27-13(25)15-5-10-2-11(6-15)4-14(3-10,7-15)12(24)26-8-16(18,19)20/h9-11H,2-8H2,1H3
InChIKeyODTWDKOWSDFUQE-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate 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-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate?
The IUPAC name of 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate (CID 91723816) is 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate is CC(OC(=O)C12CC3CC(CC(C(=O)OCC(F)(F)F)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate?
The InChIKey is ODTWDKOWSDFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O4/c1-9(17(21,22)23)27-13(25)15-5-10-2-11(6-15)4-14(3-10,7-15)12(24)26-8-16(18,19)20/h9-11H,2-8H2,1H3.
What are the key properties of 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate?
3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate has a molecular weight of 402.33 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,2,2-trifluoroethyl) 1-O-(1,1,1-trifluoropropan-2-yl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 91723816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).