3-methylpentan-2-yl 2,2,2-trifluoroacetate

C8H13F3O2 — CID 522543

IUPAC3-methylpentan-2-yl 2,2,2-trifluoroacetate
SMILESCCC(C)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-5(2)6(3)13-7(12)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeySSJZIAKRAUGSQG-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.53
Rot. Bonds3

About 3-methylpentan-2-yl 2,2,2-trifluoroacetate

3-methylpentan-2-yl 2,2,2-trifluoroacetate (PubChem CID 522543) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-methylpentan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methylpentan-2-yl 2,2,2-trifluoroacetate
PubChem CID522543
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name3-methylpentan-2-yl 2,2,2-trifluoroacetate
SMILESCCC(C)C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-5(2)6(3)13-7(12)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeySSJZIAKRAUGSQG-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 3-methylpentan-2-yl 2,2,2-trifluoroacetate (CID 522543) is 3-methylpentan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methylpentan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-methylpentan-2-yl 2,2,2-trifluoroacetate is CCC(C)C(C)OC(=O)C(F)(F)F.
What is the InChIKey of 3-methylpentan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is SSJZIAKRAUGSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-5(2)6(3)13-7(12)8(9,10)11/h5-6H,4H2,1-3H3.
What are the key properties of 3-methylpentan-2-yl 2,2,2-trifluoroacetate?
3-methylpentan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 198.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 522543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).