6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H13ClF2O2 — CID 82799538

IUPAC6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(F)c(C(Cl)c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C16H13ClF2O2/c1-9-2-4-11(18)14(16(9)19)15(17)10-3-5-12-13(8-10)21-7-6-20-12/h2-5,8,15H,6-7H2,1H3
InChIKeyXFRMQOYVMCCVFY-UHFFFAOYSA-N
MW310.73 g/mol
LogP4.37
Rot. Bonds2

About 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 82799538) has the molecular formula C16H13ClF2O2 and a molecular weight of 310.73 g/mol. Its IUPAC name is 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID82799538
Molecular FormulaC16H13ClF2O2
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(F)c(C(Cl)c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C16H13ClF2O2/c1-9-2-4-11(18)14(16(9)19)15(17)10-3-5-12-13(8-10)21-7-6-20-12/h2-5,8,15H,6-7H2,1H3
InChIKeyXFRMQOYVMCCVFY-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 54.37
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

6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816267
2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82815966
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
6-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434010
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084137
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
6-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82772655
6-[chloro-(2,3-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434057
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61085337

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 82799538) is 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(F)c(C(Cl)c2ccc3c(c2)OCCO3)c1F.
What is the InChIKey of 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is XFRMQOYVMCCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O2/c1-9-2-4-11(18)14(16(9)19)15(17)10-3-5-12-13(8-10)21-7-6-20-12/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 310.73 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 82799538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).