2-adamantyl 2,2,2-trifluoroacetate

C12H15F3O2 — CID 11107689

IUPAC2-adamantyl 2,2,2-trifluoroacetate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c13-12(14,15)11(16)17-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyRTLTUTVUVPPPCE-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.92
Rot. Bonds1

About 2-adamantyl 2,2,2-trifluoroacetate

2-adamantyl 2,2,2-trifluoroacetate (PubChem CID 11107689) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-adamantyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-adamantyl 2,2,2-trifluoroacetate
PubChem CID11107689
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name2-adamantyl 2,2,2-trifluoroacetate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c13-12(14,15)11(16)17-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyRTLTUTVUVPPPCE-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Adamantan-1-yl 2,2,2-trifluoroacetate
CID 10879458
2-Adamantyl carbonofluoridate
CID 19704319
2-Adamantyl acetate
CID 584176
Succinic acid, 1,1,1-trifluoroprop-2-yl adamant-2-yl ester
CID 91714795
Succinic acid, 2,2,3,3-tetrafluoropropyl adamant-2-yl ester
CID 91714796
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl adamant-2-yl ester
CID 91714797
[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate
CID 134934136
(5-Fluoro-2-adamantyl) acetate
CID 177853053
Heptafluorobutanoic acid, 2-adamantyl ester
CID 584186
Pentafluoropropionic acid, 2-adamantyl ester
CID 584188
2-(2,2,2-Trifluoroethoxy)adamantane
CID 12601430
1-Adamantylmethyl 2,2,2-trifluoroacetate
CID 12139794

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-adamantyl 2,2,2-trifluoroacetate (CID 11107689) is 2-adamantyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-adamantyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-adamantyl 2,2,2-trifluoroacetate is O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of 2-adamantyl 2,2,2-trifluoroacetate?
The InChIKey is RTLTUTVUVPPPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c13-12(14,15)11(16)17-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2.
What are the key properties of 2-adamantyl 2,2,2-trifluoroacetate?
2-adamantyl 2,2,2-trifluoroacetate has a molecular weight of 248.24 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 11107689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).