4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane

C13H16ClFO2 — CID 82089670

IUPAC4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane
SMILESCOc1ccc(F)cc1C1(CCl)CCOCC1
InChIInChI=1S/C13H16ClFO2/c1-16-12-3-2-10(15)8-11(12)13(9-14)4-6-17-7-5-13/h2-3,8H,4-7,9H2,1H3
InChIKeyIOHNTMXMOLDDLY-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.12
Rot. Bonds3

About 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane

4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane (PubChem CID 82089670) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane
PubChem CID82089670
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane
SMILESCOc1ccc(F)cc1C1(CCl)CCOCC1
InChIInChI=1S/C13H16ClFO2/c1-16-12-3-2-10(15)8-11(12)13(9-14)4-6-17-7-5-13/h2-3,8H,4-7,9H2,1H3
InChIKeyIOHNTMXMOLDDLY-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
CID 82091697
4-(5-fluoro-2-methoxyphenyl)oxan-4-amine
CID 80503676
4-(5-fluoro-2-methoxyphenyl)oxepan-4-amine
CID 82770544
4-[(5-fluoro-2-methoxyphenyl)methyl]oxan-4-amine
CID 83824702
2-(5-fluoro-2-methoxyphenyl)-2-propyl-1,3-dioxolane
CID 83959412
[4-(5-fluoro-2-methoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82088194
1-(5-fluoro-2-methoxyphenyl)-4,4-dimethylcyclohexan-1-amine
CID 82768870
4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087101
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 86845463
8-(5-fluoro-2-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 82770535
3-(5-fluoro-2-methoxyphenyl)azetidin-3-amine
CID 166607967
3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
CID 52756763

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane?
The IUPAC name of 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane (CID 82089670) is 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane.
What is the SMILES notation for 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane?
The canonical SMILES for 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane is COc1ccc(F)cc1C1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane?
The InChIKey is IOHNTMXMOLDDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-16-12-3-2-10(15)8-11(12)13(9-14)4-6-17-7-5-13/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane?
4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane has a molecular weight of 258.72 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane is sourced from PubChem (CID 82089670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).