2-methylbutan-2-yl 3,3,3-trifluoropropanoate

C8H13F3O2 — CID 20826469

IUPAC2-methylbutan-2-yl 3,3,3-trifluoropropanoate
SMILESCCC(C)(C)OC(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-7(2,3)13-6(12)5-8(9,10)11/h4-5H2,1-3H3
InChIKeyQITXDQMPTWRBCF-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.67
Rot. Bonds3

About 2-methylbutan-2-yl 3,3,3-trifluoropropanoate

2-methylbutan-2-yl 3,3,3-trifluoropropanoate (PubChem CID 20826469) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3,3,3-trifluoropropanoate
PubChem CID20826469
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name2-methylbutan-2-yl 3,3,3-trifluoropropanoate
SMILESCCC(C)(C)OC(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-4-7(2,3)13-6(12)5-8(9,10)11/h4-5H2,1-3H3
InChIKeyQITXDQMPTWRBCF-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3,3,3-trifluoropropanoate?
The IUPAC name of 2-methylbutan-2-yl 3,3,3-trifluoropropanoate (CID 20826469) is 2-methylbutan-2-yl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 2-methylbutan-2-yl 3,3,3-trifluoropropanoate?
The canonical SMILES for 2-methylbutan-2-yl 3,3,3-trifluoropropanoate is CCC(C)(C)OC(=O)CC(F)(F)F.
What is the InChIKey of 2-methylbutan-2-yl 3,3,3-trifluoropropanoate?
The InChIKey is QITXDQMPTWRBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-7(2,3)13-6(12)5-8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 3,3,3-trifluoropropanoate?
2-methylbutan-2-yl 3,3,3-trifluoropropanoate has a molecular weight of 198.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 20826469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).