2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane

C12H14ClFO3 — CID 55119715

IUPAC2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
SMILESCOc1ccc(F)cc1C(Cl)C1COCCO1
InChIInChI=1S/C12H14ClFO3/c1-15-10-3-2-8(14)6-9(10)12(13)11-7-16-4-5-17-11/h2-3,6,11-12H,4-5,7H2,1H3
InChIKeyRFYQGSWJAUHXQM-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.53
Rot. Bonds3

About 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane

2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane (PubChem CID 55119715) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
PubChem CID55119715
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
SMILESCOc1ccc(F)cc1C(Cl)C1COCCO1
InChIInChI=1S/C12H14ClFO3/c1-15-10-3-2-8(14)6-9(10)12(13)11-7-16-4-5-17-11/h2-3,6,11-12H,4-5,7H2,1H3
InChIKeyRFYQGSWJAUHXQM-UHFFFAOYSA-N
XLogP2.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane with MolForge

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

Launch Full Analysis

Related Compounds

N-[1,4-dioxan-2-yl-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 55120194
4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
CID 55131402
1,4-dioxan-2-yl-(2-fluoro-3-methoxyphenyl)methanol
CID 113342471
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane
CID 79730638
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
(5-bromo-2-methoxyphenyl)-(1,4-dioxan-2-yl)methanol
CID 62803125
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
2-[chloro-(6-methoxynaphthalen-2-yl)methyl]-1,4-dioxane
CID 62805109
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012561
1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(oxolan-3-yl)ethanamine
CID 103987025
1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65351095
2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene
CID 103514435

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane (CID 55119715) is 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane is COc1ccc(F)cc1C(Cl)C1COCCO1.
What is the InChIKey of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane?
The InChIKey is RFYQGSWJAUHXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-15-10-3-2-8(14)6-9(10)12(13)11-7-16-4-5-17-11/h2-3,6,11-12H,4-5,7H2,1H3.
What are the key properties of 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane?
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane has a molecular weight of 260.69 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 55119715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).