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

C15H13BrFNO2 — CID 43186704

IUPAC(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFNO2/c16-10-2-3-11(12(17)8-10)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6,18H2
InChIKeyBDHBECRMWUGGME-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.41
Rot. Bonds2

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

(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 43186704) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID43186704
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFNO2/c16-10-2-3-11(12(17)8-10)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6,18H2
InChIKeyBDHBECRMWUGGME-UHFFFAOYSA-N
XLogP3.41
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
(4-bromo-2-fluorophenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61027758
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561298
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
(4-bromo-2-fluorophenyl)-(3,4-difluorophenyl)methanamine
CID 43197612
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
(4-bromo-2-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 62324313
6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 43186704) is (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is NC(c1ccc2c(c1)OCCO2)c1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is BDHBECRMWUGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-10-2-3-11(12(17)8-10)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6,18H2.
What are the key properties of (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 338.18 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 43186704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).