5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole

C14H9ClF2O2 — CID 20794883

IUPAC5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole
SMILESFC1(F)Oc2ccc(C(Cl)c3ccccc3)cc2O1
InChIInChI=1S/C14H9ClF2O2/c15-13(9-4-2-1-3-5-9)10-6-7-11-12(8-10)19-14(16,17)18-11/h1-8,13H
InChIKeyIMAQSLKTPDNAHM-UHFFFAOYSA-N
MW282.67 g/mol
LogP4.34
Rot. Bonds2

About 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole

5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole (PubChem CID 20794883) has the molecular formula C14H9ClF2O2 and a molecular weight of 282.67 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole
PubChem CID20794883
Molecular FormulaC14H9ClF2O2
Molecular Weight282.67 g/mol
Exact Mass282.03
IUPAC Name5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole
SMILESFC1(F)Oc2ccc(C(Cl)c3ccccc3)cc2O1
InChIInChI=1S/C14H9ClF2O2/c15-13(9-4-2-1-3-5-9)10-6-7-11-12(8-10)19-14(16,17)18-11/h1-8,13H
InChIKeyIMAQSLKTPDNAHM-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.67
LogP ≤ 54.34
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 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole?
The IUPAC name of 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole (CID 20794883) is 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole is FC1(F)Oc2ccc(C(Cl)c3ccccc3)cc2O1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole?
The InChIKey is IMAQSLKTPDNAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O2/c15-13(9-4-2-1-3-5-9)10-6-7-11-12(8-10)19-14(16,17)18-11/h1-8,13H.
What are the key properties of 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole?
5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole has a molecular weight of 282.67 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-2,2-difluoro-1,3-benzodioxole is sourced from PubChem (CID 20794883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).