3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol

C11H12Cl4O — CID 105350487

IUPAC3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol
SMILESCC(C)(CCO)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H12Cl4O/c1-11(2,3-4-16)8-6(12)5-7(13)9(14)10(8)15/h5,16H,3-4H2,1-2H3
InChIKeyUDIRYOWOXRMJHO-UHFFFAOYSA-N
MW302.03 g/mol
LogP4.96
Rot. Bonds3

About 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol

3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol (PubChem CID 105350487) has the molecular formula C11H12Cl4O and a molecular weight of 302.03 g/mol. Its IUPAC name is 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol
PubChem CID105350487
Molecular FormulaC11H12Cl4O
Molecular Weight302.03 g/mol
Exact Mass299.96
IUPAC Name3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol
SMILESCC(C)(CCO)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H12Cl4O/c1-11(2,3-4-16)8-6(12)5-7(13)9(14)10(8)15/h5,16H,3-4H2,1-2H3
InChIKeyUDIRYOWOXRMJHO-UHFFFAOYSA-N
XLogP4.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.03
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine
CID 105350479
3-methyl-3-(2,3,4,5,6-pentamethylphenyl)butan-1-ol
CID 79837623
3-(4-fluoro-2,6-dimethylphenyl)-3-methylbutan-1-ol
CID 106880211
3-tert-butyl-1,2,4,5-tetrachlorobenzene
CID 59752465
3-(5-chlorothiophen-2-yl)-3-methylbutan-1-ol
CID 79838000
(2R)-2-amino-2-(2,4,6-trichlorophenyl)propan-1-ol
CID 131218511
5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349667
3-amino-3-(2-chloro-5-iodophenyl)butan-1-ol
CID 130001829
5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol
CID 105349771
(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
CID 130615118
3-amino-3-(2-chloro-6-fluorophenyl)butan-1-ol
CID 82471989
5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile
CID 139878312

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol?
The IUPAC name of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol (CID 105350487) is 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol.
What is the SMILES notation for 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol?
The canonical SMILES for 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol is CC(C)(CCO)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol?
The InChIKey is UDIRYOWOXRMJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl4O/c1-11(2,3-4-16)8-6(12)5-7(13)9(14)10(8)15/h5,16H,3-4H2,1-2H3.
What are the key properties of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol?
3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol has a molecular weight of 302.03 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol is sourced from PubChem (CID 105350487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).