2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid

C15H19F3O4 — CID 118546566

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyKXJSEUFCCRVSGB-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.15
Rot. Bonds3

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 118546566) has the molecular formula C15H19F3O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID118546566
Molecular FormulaC15H19F3O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyKXJSEUFCCRVSGB-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid (CID 118546566) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KXJSEUFCCRVSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O4/c1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 320.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 118546566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).