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

C19H29F3O2 — CID 20756251

IUPAC2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H29F3O2/c1-5-17(4,19(20,21)22)15(23)24-16(2,3)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3
InChIKeyBNUITEVGIFQQHA-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.50
Rot. Bonds4

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

2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20756251) has the molecular formula C19H29F3O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20756251
Molecular FormulaC19H29F3O2
Molecular Weight346.43 g/mol
Exact Mass346.21
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H29F3O2/c1-5-17(4,19(20,21)22)15(23)24-16(2,3)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3
InChIKeyBNUITEVGIFQQHA-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyladamantan-2-yl trifluoroacetate
CID 10635191
2-(1-Adamantyl)propan-2-yl carbonofluoridate
CID 13314569
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
Adamantane-1-carboxylic acid, tert.-butyl ester
CID 11831432
1,1,1-Trifluoropropan-2-yl adamantane-1-carboxylate
CID 118258792
Heptafluorobutanoic acid, 1-adamantylmethyl ester
CID 584835
Heptafluorobutanoic acid, 2-(1-adamantyl)ethyl ester
CID 585164
Pentafluoropropionic acid, 1-adamantylmethyl ester
CID 585165
(3-Methyl-1-adamantyl) 2,2,2-trifluoroacetate
CID 14435654
(2-Methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20743935
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 20756251) is 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is BNUITEVGIFQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O2/c1-5-17(4,19(20,21)22)15(23)24-16(2,3)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 346.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).