(3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C18H27F3O2 — CID 58571454

IUPAC(3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H27F3O2/c1-5-16(4,18(19,20)21)13(22)23-17-8-12-6-14(2,10-17)9-15(3,7-12)11-17/h12H,5-11H2,1-4H3
InChIKeyZYEGHSMNRMHABV-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.26
Rot. Bonds3

About (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58571454) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58571454
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H27F3O2/c1-5-16(4,18(19,20)21)13(22)23-17-8-12-6-14(2,10-17)9-15(3,7-12)11-17/h12H,5-11H2,1-4H3
InChIKeyZYEGHSMNRMHABV-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.26
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 (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58571454) is (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(C)(CC(C)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZYEGHSMNRMHABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O2/c1-5-16(4,18(19,20)21)13(22)23-17-8-12-6-14(2,10-17)9-15(3,7-12)11-17/h12H,5-11H2,1-4H3.
What are the key properties of (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 332.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58571454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).