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

C16H15BrFNO2 — CID 43330374

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine
SMILESNC(Cc1ccc(F)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H15BrFNO2/c17-13-9-16-15(20-5-6-21-16)8-12(13)14(19)7-10-1-3-11(18)4-2-10/h1-4,8-9,14H,5-7,19H2
InChIKeyWYJTYFZWZZJJBT-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.60
Rot. Bonds3

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

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine (PubChem CID 43330374) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine
PubChem CID43330374
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine
SMILESNC(Cc1ccc(F)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H15BrFNO2/c17-13-9-16-15(20-5-6-21-16)8-12(13)14(19)7-10-1-3-11(18)4-2-10/h1-4,8-9,14H,5-7,19H2
InChIKeyWYJTYFZWZZJJBT-UHFFFAOYSA-N
XLogP3.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433024
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
2-(4-fluorophenyl)-1-(2,4,5-trifluorophenyl)ethanamine
CID 103301785
1-(2-bromo-5-fluorophenyl)-2-(3,5-difluorophenyl)ethanamine
CID 105412511
1-(2-chloro-4,5-difluorophenyl)-2-(4-fluorophenyl)ethanamine
CID 107476079
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
CID 43152734
1-(2-bromo-5-fluorophenyl)-2-(4-methoxyphenyl)ethanamine
CID 61078317
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine
CID 43248371
5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 60862013
1-(2-bromo-5-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864584
1-(2-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864580

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine (CID 43330374) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine is NC(Cc1ccc(F)cc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine?
The InChIKey is WYJTYFZWZZJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c17-13-9-16-15(20-5-6-21-16)8-12(13)14(19)7-10-1-3-11(18)4-2-10/h1-4,8-9,14H,5-7,19H2.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine has a molecular weight of 352.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 43330374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).