(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one

C12H12F4O2 — CID 744416

IUPAC(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one
SMILESCC(=O)C[C@](O)(c1ccccc1)C(F)(F)C(F)F
InChIInChI=1S/C12H12F4O2/c1-8(17)7-11(18,12(15,16)10(13)14)9-5-3-2-4-6-9/h2-6,10,18H,7H2,1H3/t11-/m0/s1
InChIKeyNHHQXMVRHDMJRI-NSHDSACASA-N
MW264.22 g/mol
LogP2.75
Rot. Bonds5

About (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one

(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one (PubChem CID 744416) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one.

Molecular Properties

Compound Name(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one
PubChem CID744416
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one
SMILESCC(=O)C[C@](O)(c1ccccc1)C(F)(F)C(F)F
InChIInChI=1S/C12H12F4O2/c1-8(17)7-11(18,12(15,16)10(13)14)9-5-3-2-4-6-9/h2-6,10,18H,7H2,1H3/t11-/m0/s1
InChIKeyNHHQXMVRHDMJRI-NSHDSACASA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one?
The IUPAC name of (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one (CID 744416) is (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one.
What is the SMILES notation for (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one?
The canonical SMILES for (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one is CC(=O)C[C@](O)(c1ccccc1)C(F)(F)C(F)F.
What is the InChIKey of (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one?
The InChIKey is NHHQXMVRHDMJRI-NSHDSACASA-N. The full InChI is InChI=1S/C12H12F4O2/c1-8(17)7-11(18,12(15,16)10(13)14)9-5-3-2-4-6-9/h2-6,10,18H,7H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one?
(4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one has a molecular weight of 264.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5,6,6-tetrafluoro-4-hydroxy-4-phenylhexan-2-one is sourced from PubChem (CID 744416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).