1-adamantyl 2,2,2-trifluoroacetate

C12H15F3O2 — CID 10879458

IUPAC1-adamantyl 2,2,2-trifluoroacetate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c13-12(14,15)10(16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyXVMCUCZHUFRUNL-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.06
Rot. Bonds1

About 1-adamantyl 2,2,2-trifluoroacetate

1-adamantyl 2,2,2-trifluoroacetate (PubChem CID 10879458) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-adamantyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-adamantyl 2,2,2-trifluoroacetate
PubChem CID10879458
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name1-adamantyl 2,2,2-trifluoroacetate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c13-12(14,15)10(16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyXVMCUCZHUFRUNL-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantyl fluoroformate
CID 64433
1-Adamantyl acetate
CID 519973
2-Adamantyl trifluoroacetate
CID 11107689
3-Fluoro-1-trifluoroacetoxyadamantane
CID 53978294
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
(3-Fluoro-1-adamantyl) acetate
CID 21634592
Adamantan-1-ol trifluoromethyl ether
CID 129748192
Adamantan-1-ol;2,2,2-trifluoroacetic acid
CID 13766226
(3-Methyl-1-adamantyl) 2,2,2-trifluoroacetate
CID 14435654
1-Adamantyl 2,3,3-trifluoroprop-2-enoate
CID 14568423
1-Adamantyloxy carbonofluoridate
CID 19735041
(2,4,6-Trifluoro-1-adamantyl) acetate
CID 20574235

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-adamantyl 2,2,2-trifluoroacetate (CID 10879458) is 1-adamantyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-adamantyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-adamantyl 2,2,2-trifluoroacetate is O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-adamantyl 2,2,2-trifluoroacetate?
The InChIKey is XVMCUCZHUFRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c13-12(14,15)10(16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2.
What are the key properties of 1-adamantyl 2,2,2-trifluoroacetate?
1-adamantyl 2,2,2-trifluoroacetate has a molecular weight of 248.24 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 10879458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).