5,5,5-trichloro-4-phenylmethoxypentan-2-one

C12H13Cl3O2 — CID 23726238

IUPAC5,5,5-trichloro-4-phenylmethoxypentan-2-one
SMILESCC(=O)CC(OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3O2/c1-9(16)7-11(12(13,14)15)17-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyFLCPWZCRBTWFPX-UHFFFAOYSA-N
MW295.59 g/mol
LogP3.92
Rot. Bonds5

About 5,5,5-trichloro-4-phenylmethoxypentan-2-one

5,5,5-trichloro-4-phenylmethoxypentan-2-one (PubChem CID 23726238) has the molecular formula C12H13Cl3O2 and a molecular weight of 295.59 g/mol. Its IUPAC name is 5,5,5-trichloro-4-phenylmethoxypentan-2-one.

Molecular Properties

Compound Name5,5,5-trichloro-4-phenylmethoxypentan-2-one
PubChem CID23726238
Molecular FormulaC12H13Cl3O2
Molecular Weight295.59 g/mol
Exact Mass294.00
IUPAC Name5,5,5-trichloro-4-phenylmethoxypentan-2-one
SMILESCC(=O)CC(OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3O2/c1-9(16)7-11(12(13,14)15)17-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyFLCPWZCRBTWFPX-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
3-oxo-2-phenylmethoxybutanoyl chloride
CID 175519771
benzyl acetate
CID 8785
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
3-benzylhexane-2,5-dione
CID 58379257

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trichloro-4-phenylmethoxypentan-2-one?
The IUPAC name of 5,5,5-trichloro-4-phenylmethoxypentan-2-one (CID 23726238) is 5,5,5-trichloro-4-phenylmethoxypentan-2-one.
What is the SMILES notation for 5,5,5-trichloro-4-phenylmethoxypentan-2-one?
The canonical SMILES for 5,5,5-trichloro-4-phenylmethoxypentan-2-one is CC(=O)CC(OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 5,5,5-trichloro-4-phenylmethoxypentan-2-one?
The InChIKey is FLCPWZCRBTWFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2/c1-9(16)7-11(12(13,14)15)17-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of 5,5,5-trichloro-4-phenylmethoxypentan-2-one?
5,5,5-trichloro-4-phenylmethoxypentan-2-one has a molecular weight of 295.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trichloro-4-phenylmethoxypentan-2-one is sourced from PubChem (CID 23726238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).