6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

C15H10BrF3O2 — CID 126484121

IUPAC6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)c1ccc(C2COc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C15H10BrF3O2/c16-11-5-6-12-13(7-11)20-8-14(21-12)9-1-3-10(4-2-9)15(17,18)19/h1-7,14H,8H2
InChIKeyRPSHKKVRSCVQOR-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.98
Rot. Bonds1

About 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 126484121) has the molecular formula C15H10BrF3O2 and a molecular weight of 359.14 g/mol. Its IUPAC name is 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID126484121
Molecular FormulaC15H10BrF3O2
Molecular Weight359.14 g/mol
Exact Mass357.98
IUPAC Name6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)c1ccc(C2COc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C15H10BrF3O2/c16-11-5-6-12-13(7-11)20-8-14(21-12)9-1-3-10(4-2-9)15(17,18)19/h1-7,14H,8H2
InChIKeyRPSHKKVRSCVQOR-UHFFFAOYSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (CID 126484121) is 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is FC(F)(F)c1ccc(C2COc3cc(Br)ccc3O2)cc1.
What is the InChIKey of 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RPSHKKVRSCVQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O2/c16-11-5-6-12-13(7-11)20-8-14(21-12)9-1-3-10(4-2-9)15(17,18)19/h1-7,14H,8H2.
What are the key properties of 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 359.14 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 126484121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).