2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene

C11H15FO2 — CID 154930611

IUPAC2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene
SMILESCOC(C)(OC)c1cc(C)ccc1F
InChIInChI=1S/C11H15FO2/c1-8-5-6-10(12)9(7-8)11(2,13-3)14-4/h5-7H,1-4H3
InChIKeyYQTNOBMZFMDTSC-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.60
Rot. Bonds3

About 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene

2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene (PubChem CID 154930611) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene
PubChem CID154930611
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene
SMILESCOC(C)(OC)c1cc(C)ccc1F
InChIInChI=1S/C11H15FO2/c1-8-5-6-10(12)9(7-8)11(2,13-3)14-4/h5-7H,1-4H3
InChIKeyYQTNOBMZFMDTSC-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene?
The IUPAC name of 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene (CID 154930611) is 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene is COC(C)(OC)c1cc(C)ccc1F.
What is the InChIKey of 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene?
The InChIKey is YQTNOBMZFMDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2/c1-8-5-6-10(12)9(7-8)11(2,13-3)14-4/h5-7H,1-4H3.
What are the key properties of 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene?
2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene has a molecular weight of 198.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene is sourced from PubChem (CID 154930611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).