2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate

C9H15F3O2 — CID 59815726

IUPAC2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(2)5-8(3,4)14-7(13)9(10,11)12/h6H,5H2,1-4H3
InChIKeyBRQDCCLTNBIVTE-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.92
Rot. Bonds3

About 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate

2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate (PubChem CID 59815726) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate
PubChem CID59815726
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(2)5-8(3,4)14-7(13)9(10,11)12/h6H,5H2,1-4H3
InChIKeyBRQDCCLTNBIVTE-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate (CID 59815726) is 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate is CC(C)CC(C)(C)OC(=O)C(F)(F)F.
What is the InChIKey of 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is BRQDCCLTNBIVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-6(2)5-8(3,4)14-7(13)9(10,11)12/h6H,5H2,1-4H3.
What are the key properties of 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate?
2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 212.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 59815726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).