1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one

C12H14Cl2O2 — CID 116923350

IUPAC1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESCC(C)C(CO)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-7(2)9(6-15)12(16)8-3-4-10(13)11(14)5-8/h3-5,7,9,15H,6H2,1-2H3
InChIKeyMPBIJFHJAXKPDP-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.44
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one

1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one (PubChem CID 116923350) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
PubChem CID116923350
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESCC(C)C(CO)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-7(2)9(6-15)12(16)8-3-4-10(13)11(14)5-8/h3-5,7,9,15H,6H2,1-2H3
InChIKeyMPBIJFHJAXKPDP-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
2-amino-1-(3,4-dichlorophenyl)-4-methylpentan-1-one
CID 116553625
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
1-[3-chloro-4-(hydroxymethyl)phenyl]-2-methylpropan-1-one
CID 58357330
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
2-(butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 82100709
3,4-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246469

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one (CID 116923350) is 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one is CC(C)C(CO)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The InChIKey is MPBIJFHJAXKPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-7(2)9(6-15)12(16)8-3-4-10(13)11(14)5-8/h3-5,7,9,15H,6H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one has a molecular weight of 261.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one is sourced from PubChem (CID 116923350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).