4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane

C13H16ClFO2 — CID 55131402

IUPAC4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
SMILESCOc1ccc(F)cc1C(Cl)C1CCOCC1
InChIInChI=1S/C13H16ClFO2/c1-16-12-3-2-10(15)8-11(12)13(14)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7H2,1H3
InChIKeyQSEHBTZYKBDSDL-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.54
Rot. Bonds3

About 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane

4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane (PubChem CID 55131402) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
PubChem CID55131402
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane
SMILESCOc1ccc(F)cc1C(Cl)C1CCOCC1
InChIInChI=1S/C13H16ClFO2/c1-16-12-3-2-10(15)8-11(12)13(14)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7H2,1H3
InChIKeyQSEHBTZYKBDSDL-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
CID 55119715
4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
CID 62906748
2-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787967
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
[(1S)-1-(oxan-4-yl)ethyl] 5-fluoro-2-methoxybenzoate
CID 97250556
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(oxolan-3-yl)ethanamine
CID 103987025
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012561
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene
CID 103514435

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane?
The IUPAC name of 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane (CID 55131402) is 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane.
What is the SMILES notation for 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane?
The canonical SMILES for 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane is COc1ccc(F)cc1C(Cl)C1CCOCC1.
What is the InChIKey of 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane?
The InChIKey is QSEHBTZYKBDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-16-12-3-2-10(15)8-11(12)13(14)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7H2,1H3.
What are the key properties of 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane?
4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane has a molecular weight of 258.72 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(5-fluoro-2-methoxyphenyl)methyl]oxane is sourced from PubChem (CID 55131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).