4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one

C10H9F3O2 — CID 10104782

IUPAC4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one
SMILESO=C(Cc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2
InChIKeyYZAROGYWBITELL-UHFFFAOYSA-N
MW218.17 g/mol
LogP1.72
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one

4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one (PubChem CID 10104782) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one
PubChem CID10104782
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one
SMILESO=C(Cc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2
InChIKeyYZAROGYWBITELL-UHFFFAOYSA-N
XLogP1.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one (CID 10104782) is 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one is O=C(Cc1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one?
The InChIKey is YZAROGYWBITELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one?
4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one has a molecular weight of 218.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-one is sourced from PubChem (CID 10104782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).