3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one

C8H13F3O2 — CID 43799493

IUPAC3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(2,3)6(12)4-13-5-8(9,10)11/h4-5H2,1-3H3
InChIKeyVTNVCFLCHBKSQV-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.18
Rot. Bonds3

About 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one

3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 43799493) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID43799493
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(2,3)6(12)4-13-5-8(9,10)11/h4-5H2,1-3H3
InChIKeyVTNVCFLCHBKSQV-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one (CID 43799493) is 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one is CC(C)(C)C(=O)COCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is VTNVCFLCHBKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-7(2,3)6(12)4-13-5-8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one?
3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 198.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 43799493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).