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

C15H12ClFO2 — CID 61084137

IUPAC6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1cccc(C(Cl)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H12ClFO2/c16-15(10-2-1-3-12(17)8-10)11-4-5-13-14(9-11)19-7-6-18-13/h1-5,8-9,15H,6-7H2
InChIKeyUTIZCDWJBAGUOW-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.93
Rot. Bonds2

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

6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 61084137) has the molecular formula C15H12ClFO2 and a molecular weight of 278.71 g/mol. Its IUPAC name is 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID61084137
Molecular FormulaC15H12ClFO2
Molecular Weight278.71 g/mol
Exact Mass278.05
IUPAC Name6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1cccc(C(Cl)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H12ClFO2/c16-15(10-2-1-3-12(17)8-10)11-4-5-13-14(9-11)19-7-6-18-13/h1-5,8-9,15H,6-7H2
InChIKeyUTIZCDWJBAGUOW-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.93
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-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63434010
6-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086135
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
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
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol
CID 61048704
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82799538
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 61084137) is 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Fc1cccc(C(Cl)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UTIZCDWJBAGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2/c16-15(10-2-1-3-12(17)8-10)11-4-5-13-14(9-11)19-7-6-18-13/h1-5,8-9,15H,6-7H2.
What are the key properties of 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 278.71 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61084137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).