1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate

C16H23F3O2 — CID 21063585

IUPAC1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-3-14(2,16(17,18)19)13(20)21-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,3-9H2,1-2H3
InChIKeyXBBIDNKVVVPGRX-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.48
Rot. Bonds3

About 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate

1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063585) has the molecular formula C16H23F3O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063585
Molecular FormulaC16H23F3O2
Molecular Weight304.35 g/mol
Exact Mass304.17
IUPAC Name1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-3-14(2,16(17,18)19)13(20)21-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,3-9H2,1-2H3
InChIKeyXBBIDNKVVVPGRX-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Adamantan-1-yl 2,2,2-trifluoroacetate
CID 10879458
3-Fluoro-1-trifluoroacetoxyadamantane
CID 53978294
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
Methyl 2-(1-adamantyl)-2,2-difluoroacetate
CID 11053879
(3-Fluoro-1-adamantyl) acetate
CID 21634592
Adamantyl caprylate
CID 14795131
Heptafluorobutanoic acid, 1-adamantylmethyl ester
CID 584835
Heptafluorobutanoic acid, 2-(1-adamantyl)ethyl ester
CID 585164
Pentafluoropropionic acid, 2-(1-adamantyl)ethyl ester
CID 585178
(3-Methyl-1-adamantyl) 2,2,2-trifluoroacetate
CID 14435654
(2,4,6-Trifluoro-1-adamantyl) acetate
CID 20574235
(2,3,4,6-Tetrafluoro-1-adamantyl) acetate
CID 20574240

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate (CID 21063585) is 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is XBBIDNKVVVPGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O2/c1-3-14(2,16(17,18)19)13(20)21-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate?
1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 304.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).