2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol

C11H11BrCl4O — CID 21406976

IUPAC2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol
SMILESCc1cc(Br)cc(C(O)(CCl)CC(Cl)(Cl)Cl)c1
InChIInChI=1S/C11H11BrCl4O/c1-7-2-8(4-9(12)3-7)10(17,6-13)5-11(14,15)16/h2-4,17H,5-6H2,1H3
InChIKeyPFKDNGRIHPGVPT-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.94
Rot. Bonds3

About 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol

2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol (PubChem CID 21406976) has the molecular formula C11H11BrCl4O and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol
PubChem CID21406976
Molecular FormulaC11H11BrCl4O
Molecular Weight380.92 g/mol
Exact Mass377.87
IUPAC Name2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol
SMILESCc1cc(Br)cc(C(O)(CCl)CC(Cl)(Cl)Cl)c1
InChIInChI=1S/C11H11BrCl4O/c1-7-2-8(4-9(12)3-7)10(17,6-13)5-11(14,15)16/h2-4,17H,5-6H2,1H3
InChIKeyPFKDNGRIHPGVPT-UHFFFAOYSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol?
The IUPAC name of 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol (CID 21406976) is 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol is Cc1cc(Br)cc(C(O)(CCl)CC(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol?
The InChIKey is PFKDNGRIHPGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl4O/c1-7-2-8(4-9(12)3-7)10(17,6-13)5-11(14,15)16/h2-4,17H,5-6H2,1H3.
What are the key properties of 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol?
2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol has a molecular weight of 380.92 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)-1,4,4,4-tetrachlorobutan-2-ol is sourced from PubChem (CID 21406976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).