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

C15H12BrF2NO2 — CID 107538576

IUPAC(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H12BrF2NO2/c16-13-9(2-3-10(17)14(13)18)15(19)8-1-4-11-12(7-8)21-6-5-20-11/h1-4,7,15H,5-6,19H2
InChIKeyZQQYKEUNVTUCIM-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.55
Rot. Bonds2

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

(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 107538576) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID107538576
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H12BrF2NO2/c16-13-9(2-3-10(17)14(13)18)15(19)8-1-4-11-12(7-8)21-6-5-20-11/h1-4,7,15H,5-6,19H2
InChIKeyZQQYKEUNVTUCIM-UHFFFAOYSA-N
XLogP3.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561298
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288243
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 107538465
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024896
(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine
CID 107538899
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylfuran-3-yl)methanamine
CID 43384340

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 107538576) is (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is NC(c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is ZQQYKEUNVTUCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c16-13-9(2-3-10(17)14(13)18)15(19)8-1-4-11-12(7-8)21-6-5-20-11/h1-4,7,15H,5-6,19H2.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 356.17 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 107538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).