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

C14H18ClFO3 — CID 79763359

IUPAC3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
SMILESCOc1cc(F)c(C(Cl)C2CCOC2C)cc1OC
InChIInChI=1S/C14H18ClFO3/c1-8-9(4-5-19-8)14(15)10-6-12(17-2)13(18-3)7-11(10)16/h6-9,14H,4-5H2,1-3H3
InChIKeyLQZOGNQDCHBDQE-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.55
Rot. Bonds4

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

3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane (PubChem CID 79763359) 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]-2-methyloxolane.

Molecular Properties

Compound Name3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
PubChem CID79763359
Molecular FormulaC14H18ClFO3
Molecular Weight288.75 g/mol
Exact Mass288.09
IUPAC Name3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
SMILESCOc1cc(F)c(C(Cl)C2CCOC2C)cc1OC
InChIInChI=1S/C14H18ClFO3/c1-8-9(4-5-19-8)14(15)10-6-12(17-2)13(18-3)7-11(10)16/h6-9,14H,4-5H2,1-3H3
InChIKeyLQZOGNQDCHBDQE-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

(2-fluoro-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79763153
3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79762632
1-[chloro(cyclopropyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865876
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
3-[chloro-(3,4-difluorophenyl)methyl]-2-methyloxolane
CID 79762893
(2-bromo-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79762979
(2-fluoro-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanone
CID 79759374
(5-fluoro-2-methoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79763340
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 113425485
(4-methoxy-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methanamine
CID 105032948
(2-fluoro-4,5-dimethoxyphenyl)-(2-methylcyclopentyl)methanamine
CID 107177787

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane (CID 79763359) is 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane is COc1cc(F)c(C(Cl)C2CCOC2C)cc1OC.
What is the InChIKey of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The InChIKey is LQZOGNQDCHBDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO3/c1-8-9(4-5-19-8)14(15)10-6-12(17-2)13(18-3)7-11(10)16/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane 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]-2-methyloxolane is sourced from PubChem (CID 79763359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).