(2-methyl-2-adamantyl) 2,2,2-trifluoroacetate

C13H17F3O2 — CID 10635191

IUPAC(2-methyl-2-adamantyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17F3O2/c1-12(18-11(17)13(14,15)16)9-3-7-2-8(5-9)6-10(12)4-7/h7-10H,2-6H2,1H3
InChIKeyBFNXYVKQRHYILV-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.31
Rot. Bonds1

About (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate

(2-methyl-2-adamantyl) 2,2,2-trifluoroacetate (PubChem CID 10635191) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2,2,2-trifluoroacetate
PubChem CID10635191
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(2-methyl-2-adamantyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17F3O2/c1-12(18-11(17)13(14,15)16)9-3-7-2-8(5-9)6-10(12)4-7/h7-10H,2-6H2,1H3
InChIKeyBFNXYVKQRHYILV-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate (CID 10635191) is (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate?
The InChIKey is BFNXYVKQRHYILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-12(18-11(17)13(14,15)16)9-3-7-2-8(5-9)6-10(12)4-7/h7-10H,2-6H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate?
(2-methyl-2-adamantyl) 2,2,2-trifluoroacetate has a molecular weight of 262.27 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 10635191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).