1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone

C12H13Cl3O2 — CID 14613452

IUPAC1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone
SMILESCC(C)(C)c1cccc(C(=O)C(Cl)(Cl)Cl)c1O
InChIInChI=1S/C12H13Cl3O2/c1-11(2,3)8-6-4-5-7(9(8)16)10(17)12(13,14)15/h4-6,16H,1-3H3
InChIKeyFRCPSGICAQWINX-UHFFFAOYSA-N
MW295.59 g/mol
LogP4.24
Rot. Bonds1

About 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone

1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone (PubChem CID 14613452) has the molecular formula C12H13Cl3O2 and a molecular weight of 295.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone
PubChem CID14613452
Molecular FormulaC12H13Cl3O2
Molecular Weight295.59 g/mol
Exact Mass294.00
IUPAC Name1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone
SMILESCC(C)(C)c1cccc(C(=O)C(Cl)(Cl)Cl)c1O
InChIInChI=1S/C12H13Cl3O2/c1-11(2,3)8-6-4-5-7(9(8)16)10(17)12(13,14)15/h4-6,16H,1-3H3
InChIKeyFRCPSGICAQWINX-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
CID 87346943
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
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N-(1-aminopropan-2-yl)-3-tert-butyl-2-hydroxybenzamide
CID 22104724
2,6-ditert-butylphenol;2-methylpropanedioic acid
CID 158945163
2-tert-butyl-6-methylphenol
CID 16678
bis(2-tert-butylbenzoate);cadmium(2+)
CID 71436894
CID 11225844
CID 11225844
2-tert-butyl-6-methylphenol;methane
CID 159779150
2,3-ditert-butylbenzoic acid
CID 19875149
bis(2-tert-butyl-6-methylphenol);dichlorotitanium
CID 15872809
bis(2,6-ditert-butylphenyl)methanone
CID 154326644

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone (CID 14613452) is 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone is CC(C)(C)c1cccc(C(=O)C(Cl)(Cl)Cl)c1O.
What is the InChIKey of 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone?
The InChIKey is FRCPSGICAQWINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2/c1-11(2,3)8-6-4-5-7(9(8)16)10(17)12(13,14)15/h4-6,16H,1-3H3.
What are the key properties of 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone?
1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone has a molecular weight of 295.59 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone is sourced from PubChem (CID 14613452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).