2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol

C11H11Cl2FO — CID 79190116

IUPAC2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol
SMILESC=C(C)C(C)(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2FO/c1-6(2)11(3,15)7-4-10(14)9(13)5-8(7)12/h4-5,15H,1H2,2-3H3
InChIKeySJOWNJSZVHBDMK-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.92
Rot. Bonds2

About 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol

2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol (PubChem CID 79190116) has the molecular formula C11H11Cl2FO and a molecular weight of 249.11 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol
PubChem CID79190116
Molecular FormulaC11H11Cl2FO
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol
SMILESC=C(C)C(C)(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2FO/c1-6(2)11(3,15)7-4-10(14)9(13)5-8(7)12/h4-5,15H,1H2,2-3H3
InChIKeySJOWNJSZVHBDMK-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol (CID 79190116) is 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol is C=C(C)C(C)(O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol?
The InChIKey is SJOWNJSZVHBDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FO/c1-6(2)11(3,15)7-4-10(14)9(13)5-8(7)12/h4-5,15H,1H2,2-3H3.
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol?
2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol has a molecular weight of 249.11 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-3-methylbut-3-en-2-ol is sourced from PubChem (CID 79190116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).