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

C19H29F3O2 — CID 58003148

IUPAC(2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H29F3O2/c1-5-17(4,19(20,21)22)16(23)24-18(11(2)3)14-7-12-6-13(9-14)10-15(18)8-12/h11-15H,5-10H2,1-4H3
InChIKeyAEBPDOGWWRPZIQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.36
Rot. Bonds4

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

(2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58003148) has the molecular formula C19H29F3O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58003148
Molecular FormulaC19H29F3O2
Molecular Weight346.43 g/mol
Exact Mass346.21
IUPAC Name(2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H29F3O2/c1-5-17(4,19(20,21)22)16(23)24-18(11(2)3)14-7-12-6-13(9-14)10-15(18)8-12/h11-15H,5-10H2,1-4H3
InChIKeyAEBPDOGWWRPZIQ-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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-Methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20743935
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

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58003148) is (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is AEBPDOGWWRPZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O2/c1-5-17(4,19(20,21)22)16(23)24-18(11(2)3)14-7-12-6-13(9-14)10-15(18)8-12/h11-15H,5-10H2,1-4H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 346.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58003148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).