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

C17H25F3O2 — CID 20743935

IUPAC(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H25F3O2/c1-4-15(2,17(18,19)20)14(21)22-16(3)12-6-10-5-11(8-12)9-13(16)7-10/h10-13H,4-9H2,1-3H3
InChIKeyNVVYARXZAQCCGH-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.72
Rot. Bonds3

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

(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20743935) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20743935
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H25F3O2/c1-4-15(2,17(18,19)20)14(21)22-16(3)12-6-10-5-11(8-12)9-13(16)7-10/h10-13H,4-9H2,1-3H3
InChIKeyNVVYARXZAQCCGH-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyladamantan-2-yl trifluoroacetate
CID 10635191
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
(2-Methyl-2-adamantyl) 3,3,3-trifluoropropanoate
CID 20826498
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21040553
2-(3-Hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(2-Ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063618
(5-Cyano-2-methyl-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063644
(5-Cyano-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063645

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 20743935) is (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is NVVYARXZAQCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O2/c1-4-15(2,17(18,19)20)14(21)22-16(3)12-6-10-5-11(8-12)9-13(16)7-10/h10-13H,4-9H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 318.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20743935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).