4,6-difluoro-1,3-benzodioxole

C7H4F2O2 — CID 90413773

IUPAC4,6-difluoro-1,3-benzodioxole
SMILESFc1cc(F)c2c(c1)OCO2
InChIInChI=1S/C7H4F2O2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-2H,3H2
InChIKeyVNGSOZLZQCZHPQ-UHFFFAOYSA-N
MW158.10 g/mol
LogP1.69
Rot. Bonds

About 4,6-difluoro-1,3-benzodioxole

4,6-difluoro-1,3-benzodioxole (PubChem CID 90413773) has the molecular formula C7H4F2O2 and a molecular weight of 158.10 g/mol. Its IUPAC name is 4,6-difluoro-1,3-benzodioxole.

Molecular Properties

Compound Name4,6-difluoro-1,3-benzodioxole
PubChem CID90413773
Molecular FormulaC7H4F2O2
Molecular Weight158.10 g/mol
Exact Mass158.02
IUPAC Name4,6-difluoro-1,3-benzodioxole
SMILESFc1cc(F)c2c(c1)OCO2
InChIInChI=1S/C7H4F2O2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-2H,3H2
InChIKeyVNGSOZLZQCZHPQ-UHFFFAOYSA-N
XLogP1.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.10
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-difluoro-2,3-dihydro-1,4-benzodioxine
CID 123274623
6-(chloromethyl)-4-fluoro-1,3-benzodioxole
CID 59129325
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
CID 59988807
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
1-[1-(7-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117319411
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
2,3,5,7-tetrafluoro-2,3-dihydro-1,4-benzodioxine
CID 173112940
5,7-difluoro-2,3-dihydro-1-benzofuran
CID 2736964

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1,3-benzodioxole?
The IUPAC name of 4,6-difluoro-1,3-benzodioxole (CID 90413773) is 4,6-difluoro-1,3-benzodioxole.
What is the SMILES notation for 4,6-difluoro-1,3-benzodioxole?
The canonical SMILES for 4,6-difluoro-1,3-benzodioxole is Fc1cc(F)c2c(c1)OCO2.
What is the InChIKey of 4,6-difluoro-1,3-benzodioxole?
The InChIKey is VNGSOZLZQCZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-2H,3H2.
What are the key properties of 4,6-difluoro-1,3-benzodioxole?
4,6-difluoro-1,3-benzodioxole has a molecular weight of 158.10 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1,3-benzodioxole is sourced from PubChem (CID 90413773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).