(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine

C8H3BrCl2F2O2 — CID 97109380

IUPAC(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine
SMILESF[C@]1(Cl)Oc2cc(Br)ccc2O[C@@]1(F)Cl
InChIInChI=1S/C8H3BrCl2F2O2/c9-4-1-2-5-6(3-4)15-8(11,13)7(10,12)14-5/h1-3H/t7-,8+/m1/s1
InChIKeyDEVDQAXVEGUCIT-SFYZADRCSA-N
MW319.92 g/mol
LogP3.94
Rot. Bonds

About (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine

(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine (PubChem CID 97109380) has the molecular formula C8H3BrCl2F2O2 and a molecular weight of 319.92 g/mol. Its IUPAC name is (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine.

Molecular Properties

Compound Name(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine
PubChem CID97109380
Molecular FormulaC8H3BrCl2F2O2
Molecular Weight319.92 g/mol
Exact Mass317.87
IUPAC Name(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine
SMILESF[C@]1(Cl)Oc2cc(Br)ccc2O[C@@]1(F)Cl
InChIInChI=1S/C8H3BrCl2F2O2/c9-4-1-2-5-6(3-4)15-8(11,13)7(10,12)14-5/h1-3H/t7-,8+/m1/s1
InChIKeyDEVDQAXVEGUCIT-SFYZADRCSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.92
LogP ≤ 53.94
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

5-bromo-2,2-diphenyl-1,3-benzodioxole
CID 22319515
5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 15700682
5-bromospiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-one
CID 117274122
(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
CID 97109372
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
5-bromo-2-fluoro-1,3-benzodioxole
CID 143412391
3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine
CID 115062858
2,7-dibromo-4b,9b-diphenyl-[1]benzofuro[3,2-b][1]benzofuran
CID 70901431
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol
CID 168964159
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
(2S)-5-bromo-2-methyl-1,3-benzodioxole
CID 67447010

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine?
The IUPAC name of (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine (CID 97109380) is (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine.
What is the SMILES notation for (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine?
The canonical SMILES for (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine is F[C@]1(Cl)Oc2cc(Br)ccc2O[C@@]1(F)Cl.
What is the InChIKey of (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine?
The InChIKey is DEVDQAXVEGUCIT-SFYZADRCSA-N. The full InChI is InChI=1S/C8H3BrCl2F2O2/c9-4-1-2-5-6(3-4)15-8(11,13)7(10,12)14-5/h1-3H/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine?
(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine has a molecular weight of 319.92 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine is sourced from PubChem (CID 97109380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).