(4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate

C18H19F3O2 — CID 610824

IUPAC(4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate
SMILESO=C(OC1C2CC3CC(C2)C(c2ccccc2)C1C3)C(F)(F)F
InChIInChI=1S/C18H19F3O2/c19-18(20,21)17(22)23-16-13-7-10-6-12(9-13)15(14(16)8-10)11-4-2-1-3-5-11/h1-5,10,12-16H,6-9H2
InChIKeyHOJQPABKYFHNJH-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.31
Rot. Bonds2

About (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate

(4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate (PubChem CID 610824) has the molecular formula C18H19F3O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate
PubChem CID610824
Molecular FormulaC18H19F3O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate
SMILESO=C(OC1C2CC3CC(C2)C(c2ccccc2)C1C3)C(F)(F)F
InChIInChI=1S/C18H19F3O2/c19-18(20,21)17(22)23-16-13-7-10-6-12(9-13)15(14(16)8-10)11-4-2-1-3-5-11/h1-5,10,12-16H,6-9H2
InChIKeyHOJQPABKYFHNJH-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate (CID 610824) is (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate is O=C(OC1C2CC3CC(C2)C(c2ccccc2)C1C3)C(F)(F)F.
What is the InChIKey of (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate?
The InChIKey is HOJQPABKYFHNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O2/c19-18(20,21)17(22)23-16-13-7-10-6-12(9-13)15(14(16)8-10)11-4-2-1-3-5-11/h1-5,10,12-16H,6-9H2.
What are the key properties of (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate?
(4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate has a molecular weight of 324.34 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-2-adamantyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 610824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).