(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine

C15H12Br2FNO2 — CID 43248371

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine
SMILESNC(c1cc(F)cc(Br)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H12Br2FNO2/c16-9-3-8(4-10(18)5-9)15(19)11-6-13-14(7-12(11)17)21-2-1-20-13/h3-7,15H,1-2,19H2
InChIKeyTTYMUXHBYSFYAY-UHFFFAOYSA-N
MW417.07 g/mol
LogP4.17
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine (PubChem CID 43248371) has the molecular formula C15H12Br2FNO2 and a molecular weight of 417.07 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine
PubChem CID43248371
Molecular FormulaC15H12Br2FNO2
Molecular Weight417.07 g/mol
Exact Mass414.92
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine
SMILESNC(c1cc(F)cc(Br)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H12Br2FNO2/c16-9-3-8(4-10(18)5-9)15(19)11-6-13-14(7-12(11)17)21-2-1-20-13/h3-7,15H,1-2,19H2
InChIKeyTTYMUXHBYSFYAY-UHFFFAOYSA-N
XLogP4.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-[bromo-(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441147
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dibromophenyl)methanamine
CID 107950268
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
CID 43152734
(4-bromo-3-chloro-2-fluorophenyl)-(3-bromo-5-fluorophenyl)methanamine
CID 106762682
(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
(3-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methanamine
CID 66425066
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61027221
(3-bromo-5-fluorophenyl)-(3-bromofuran-2-yl)methanamine
CID 66425063
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine (CID 43248371) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine is NC(c1cc(F)cc(Br)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine?
The InChIKey is TTYMUXHBYSFYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2FNO2/c16-9-3-8(4-10(18)5-9)15(19)11-6-13-14(7-12(11)17)21-2-1-20-13/h3-7,15H,1-2,19H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine has a molecular weight of 417.07 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine is sourced from PubChem (CID 43248371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).