3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one

C9H15F3O2 — CID 66277203

IUPAC3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one
SMILESCC(OCC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(9(10,11)12)14-5-7(13)8(2,3)4/h6H,5H2,1-4H3
InChIKeyOQEZLSOKMRZNCS-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.57
Rot. Bonds3

About 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one

3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one (PubChem CID 66277203) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one
PubChem CID66277203
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one
SMILESCC(OCC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(9(10,11)12)14-5-7(13)8(2,3)4/h6H,5H2,1-4H3
InChIKeyOQEZLSOKMRZNCS-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-(1,1,1-trifluoropropan-2-yloxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one (CID 66277203) is 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one is CC(OCC(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one?
The InChIKey is OQEZLSOKMRZNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-6(9(10,11)12)14-5-7(13)8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one?
3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-one has a molecular weight of 212.21 g/mol, XLogP of 2.57, 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-(1,1,1-trifluoropropan-2-yloxy)butan-2-one is sourced from PubChem (CID 66277203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).