2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate

C17H25F3O2 — CID 71197642

IUPAC2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H25F3O2/c1-10(17(18,19)20)14(21)22-15(2,3)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,4-9H2,1-3H3
InChIKeyWHQMKWMXTASDBP-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.72
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate

2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 71197642) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID71197642
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H25F3O2/c1-10(17(18,19)20)14(21)22-15(2,3)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,4-9H2,1-3H3
InChIKeyWHQMKWMXTASDBP-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate (CID 71197642) is 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is WHQMKWMXTASDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O2/c1-10(17(18,19)20)14(21)22-15(2,3)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-13H,4-9H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 318.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 71197642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).