4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol

C11H14Cl2O2 — CID 13120346

IUPAC4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
SMILESCc1cc(Cl)ccc1OCC(O)CCCl
InChIInChI=1S/C11H14Cl2O2/c1-8-6-9(13)2-3-11(8)15-7-10(14)4-5-12/h2-3,6,10,14H,4-5,7H2,1H3
InChIKeyINIFSXSGXVPPCW-UHFFFAOYSA-N
MW249.14 g/mol
LogP3.02
Rot. Bonds5

About 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol

4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol (PubChem CID 13120346) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol.

Molecular Properties

Compound Name4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
PubChem CID13120346
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
SMILESCc1cc(Cl)ccc1OCC(O)CCCl
InChIInChI=1S/C11H14Cl2O2/c1-8-6-9(13)2-3-11(8)15-7-10(14)4-5-12/h2-3,6,10,14H,4-5,7H2,1H3
InChIKeyINIFSXSGXVPPCW-UHFFFAOYSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.02
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

(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
1-chloro-3-(5-chloro-2-methylphenoxy)propan-2-ol
CID 112560845
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
(2R)-1-(4-chloro-2-methylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1353039
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
CID 2777433

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol?
The IUPAC name of 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol (CID 13120346) is 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol.
What is the SMILES notation for 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol?
The canonical SMILES for 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol is Cc1cc(Cl)ccc1OCC(O)CCCl.
What is the InChIKey of 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol?
The InChIKey is INIFSXSGXVPPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c1-8-6-9(13)2-3-11(8)15-7-10(14)4-5-12/h2-3,6,10,14H,4-5,7H2,1H3.
What are the key properties of 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol?
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol has a molecular weight of 249.14 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol is sourced from PubChem (CID 13120346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).