1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol

C13H19FO3 — CID 2781108

IUPAC1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol
SMILESCOC(CC(C)(O)Cc1ccc(F)cc1)OC
InChIInChI=1S/C13H19FO3/c1-13(15,9-12(16-2)17-3)8-10-4-6-11(14)7-5-10/h4-7,12,15H,8-9H2,1-3H3
InChIKeyAVZDLLDTMAVFRI-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.13
Rot. Bonds6

About 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol

1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol (PubChem CID 2781108) has the molecular formula C13H19FO3 and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol
PubChem CID2781108
Molecular FormulaC13H19FO3
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol
SMILESCOC(CC(C)(O)Cc1ccc(F)cc1)OC
InChIInChI=1S/C13H19FO3/c1-13(15,9-12(16-2)17-3)8-10-4-6-11(14)7-5-10/h4-7,12,15H,8-9H2,1-3H3
InChIKeyAVZDLLDTMAVFRI-UHFFFAOYSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol?
The IUPAC name of 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol (CID 2781108) is 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol is COC(CC(C)(O)Cc1ccc(F)cc1)OC.
What is the InChIKey of 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol?
The InChIKey is AVZDLLDTMAVFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO3/c1-13(15,9-12(16-2)17-3)8-10-4-6-11(14)7-5-10/h4-7,12,15H,8-9H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol?
1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol has a molecular weight of 242.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol is sourced from PubChem (CID 2781108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).