1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one

C6H9F3O2 — CID 123438601

IUPAC1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-3-5(2,11)4(10)6(7,8)9/h11H,3H2,1-2H3
InChIKeyFILJMLAZSKWKKL-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.28
Rot. Bonds2

About 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one

1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one (PubChem CID 123438601) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one
PubChem CID123438601
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-3-5(2,11)4(10)6(7,8)9/h11H,3H2,1-2H3
InChIKeyFILJMLAZSKWKKL-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one (CID 123438601) is 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one is CCC(C)(O)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one?
The InChIKey is FILJMLAZSKWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-3-5(2,11)4(10)6(7,8)9/h11H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one?
1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one has a molecular weight of 170.13 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 123438601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).