3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane

C14H18ClFO3 — CID 63014038

IUPAC3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
SMILESCOc1cc(F)c(C(Cl)C2CCCOC2)cc1OC
InChIInChI=1S/C14H18ClFO3/c1-17-12-6-10(11(16)7-13(12)18-2)14(15)9-4-3-5-19-8-9/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyFNJMIVYFXGHRSV-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.55
Rot. Bonds4

About 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane

3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane (PubChem CID 63014038) has the molecular formula C14H18ClFO3 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
PubChem CID63014038
Molecular FormulaC14H18ClFO3
Molecular Weight288.75 g/mol
Exact Mass288.09
IUPAC Name3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
SMILESCOc1cc(F)c(C(Cl)C2CCCOC2)cc1OC
InChIInChI=1S/C14H18ClFO3/c1-17-12-6-10(11(16)7-13(12)18-2)14(15)9-4-3-5-19-8-9/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyFNJMIVYFXGHRSV-UHFFFAOYSA-N
XLogP3.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro(cyclopropyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865876
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
CID 63015273
3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
CID 55149395
3-[chloro-(2,4-difluorophenyl)methyl]oxane
CID 63014568
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
1-(2-fluoro-4,5-dimethoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 62866756
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79763359
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
CID 62906748
(R)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171213992
(S)-cyclohexyl-(2-fluoro-4,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171233620

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane?
The IUPAC name of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane (CID 63014038) is 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane.
What is the SMILES notation for 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane?
The canonical SMILES for 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane is COc1cc(F)c(C(Cl)C2CCCOC2)cc1OC.
What is the InChIKey of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane?
The InChIKey is FNJMIVYFXGHRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO3/c1-17-12-6-10(11(16)7-13(12)18-2)14(15)9-4-3-5-19-8-9/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane?
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane has a molecular weight of 288.75 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane is sourced from PubChem (CID 63014038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).