2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran

C13H11ClF2O2 — CID 61082313

IUPAC2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
SMILESCOc1cc(F)c(C(Cl)c2occc2C)c(F)c1
InChIInChI=1S/C13H11ClF2O2/c1-7-3-4-18-13(7)12(14)11-9(15)5-8(17-2)6-10(11)16/h3-6,12H,1-2H3
InChIKeyQAQNJGBSHRHOKM-UHFFFAOYSA-N
MW272.68 g/mol
LogP4.20
Rot. Bonds3

About 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran

2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran (PubChem CID 61082313) has the molecular formula C13H11ClF2O2 and a molecular weight of 272.68 g/mol. Its IUPAC name is 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran.

Molecular Properties

Compound Name2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
PubChem CID61082313
Molecular FormulaC13H11ClF2O2
Molecular Weight272.68 g/mol
Exact Mass272.04
IUPAC Name2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
SMILESCOc1cc(F)c(C(Cl)c2occc2C)c(F)c1
InChIInChI=1S/C13H11ClF2O2/c1-7-3-4-18-13(7)12(14)11-9(15)5-8(17-2)6-10(11)16/h3-6,12H,1-2H3
InChIKeyQAQNJGBSHRHOKM-UHFFFAOYSA-N
XLogP4.20
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran?
The IUPAC name of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran (CID 61082313) is 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran.
What is the SMILES notation for 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran?
The canonical SMILES for 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran is COc1cc(F)c(C(Cl)c2occc2C)c(F)c1.
What is the InChIKey of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran?
The InChIKey is QAQNJGBSHRHOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O2/c1-7-3-4-18-13(7)12(14)11-9(15)5-8(17-2)6-10(11)16/h3-6,12H,1-2H3.
What are the key properties of 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran?
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran has a molecular weight of 272.68 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran is sourced from PubChem (CID 61082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).