3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one

C8H11F3O2 — CID 166085011

IUPAC3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one
SMILESCC(=O)C(O)(C1CCC1)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-5(12)7(13,8(9,10)11)6-3-2-4-6/h6,13H,2-4H2,1H3
InChIKeyKKRGNWPFHIYCCP-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.67
Rot. Bonds2

About 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one

3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one (PubChem CID 166085011) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one.

Molecular Properties

Compound Name3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one
PubChem CID166085011
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one
SMILESCC(=O)C(O)(C1CCC1)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-5(12)7(13,8(9,10)11)6-3-2-4-6/h6,13H,2-4H2,1H3
InChIKeyKKRGNWPFHIYCCP-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one?
The IUPAC name of 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one (CID 166085011) is 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one.
What is the SMILES notation for 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one?
The canonical SMILES for 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one is CC(=O)C(O)(C1CCC1)C(F)(F)F.
What is the InChIKey of 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one?
The InChIKey is KKRGNWPFHIYCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-5(12)7(13,8(9,10)11)6-3-2-4-6/h6,13H,2-4H2,1H3.
What are the key properties of 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one?
3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one has a molecular weight of 196.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4,4,4-trifluoro-3-hydroxybutan-2-one is sourced from PubChem (CID 166085011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).