1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate

C16H23F3O2 — CID 59602287

IUPAC1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-14(2,16(17,18)19)13(20)21-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
InChIKeyRDNJQAPLLJEYBG-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.33
Rot. Bonds3

About 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate

1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 59602287) has the molecular formula C16H23F3O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID59602287
Molecular FormulaC16H23F3O2
Molecular Weight304.35 g/mol
Exact Mass304.17
IUPAC Name1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-14(2,16(17,18)19)13(20)21-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
InChIKeyRDNJQAPLLJEYBG-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 59602287) is 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is RDNJQAPLLJEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O2/c1-14(2,16(17,18)19)13(20)21-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate?
1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 304.35 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 59602287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).