4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one

C11H11Cl3O2 — CID 2775711

IUPAC4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3
InChIKeyALHKSNFTWYSNTD-UHFFFAOYSA-N
MW281.57 g/mol
LogP3.30
Rot. Bonds3

About 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one

4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one (PubChem CID 2775711) has the molecular formula C11H11Cl3O2 and a molecular weight of 281.57 g/mol. Its IUPAC name is 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
PubChem CID2775711
Molecular FormulaC11H11Cl3O2
Molecular Weight281.57 g/mol
Exact Mass279.98
IUPAC Name4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3
InChIKeyALHKSNFTWYSNTD-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 53.30
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

(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one (CID 2775711) is 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one is Cc1ccc(C(=O)CC(O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one?
The InChIKey is ALHKSNFTWYSNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3.
What are the key properties of 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one?
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one has a molecular weight of 281.57 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 2775711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).