2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine

C16H15BrFNO2 — CID 79700034

IUPAC2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
SMILESNC(Cc1cc(F)cc(Br)c1)C1COc2ccccc2O1
InChIInChI=1S/C16H15BrFNO2/c17-11-5-10(6-12(18)8-11)7-13(19)16-9-20-14-3-1-2-4-15(14)21-16/h1-6,8,13,16H,7,9,19H2
InChIKeySPGXYCPBRSPNOY-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.30
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine

2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine (PubChem CID 79700034) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
PubChem CID79700034
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
SMILESNC(Cc1cc(F)cc(Br)c1)C1COc2ccccc2O1
InChIInChI=1S/C16H15BrFNO2/c17-11-5-10(6-12(18)8-11)7-13(19)16-9-20-14-3-1-2-4-15(14)21-16/h1-6,8,13,16H,7,9,19H2
InChIKeySPGXYCPBRSPNOY-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 65352808
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 65352448
2-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 114932131
(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-4-ylethanamine
CID 124513819
2-(3-bromo-5-fluorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 79700043
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(furan-2-yl)ethanamine
CID 83174856
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,4-trifluorobutan-1-amine
CID 65352554
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine
CID 124513814
(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine
CID 86587041
3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438642
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79823829
1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
CID 65352505

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine (CID 79700034) is 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine is NC(Cc1cc(F)cc(Br)c1)C1COc2ccccc2O1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine?
The InChIKey is SPGXYCPBRSPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c17-11-5-10(6-12(18)8-11)7-13(19)16-9-20-14-3-1-2-4-15(14)21-16/h1-6,8,13,16H,7,9,19H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine?
2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine has a molecular weight of 352.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine is sourced from PubChem (CID 79700034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).