2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine

C17H17BrFNO — CID 105111247

IUPAC2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Br)c1)C1OCCc2ccccc21
InChIInChI=1S/C17H17BrFNO/c18-14-9-11(5-6-15(14)19)10-16(20)17-13-4-2-1-3-12(13)7-8-21-17/h1-6,9,16-17H,7-8,10,20H2
InChIKeyCZVYDYIQUITSLG-UHFFFAOYSA-N
MW350.23 g/mol
LogP3.77
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine

2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine (PubChem CID 105111247) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
PubChem CID105111247
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Br)c1)C1OCCc2ccccc21
InChIInChI=1S/C17H17BrFNO/c18-14-9-11(5-6-15(14)19)10-16(20)17-13-4-2-1-3-12(13)7-8-21-17/h1-6,9,16-17H,7-8,10,20H2
InChIKeyCZVYDYIQUITSLG-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105085210
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 105109438
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 65412077
1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 82790181
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
(3-bromo-2,6-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 106945182
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 64986319
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105111246
6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403373
2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79963811

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine (CID 105111247) is 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine is NC(Cc1ccc(F)c(Br)c1)C1OCCc2ccccc21.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The InChIKey is CZVYDYIQUITSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-14-9-11(5-6-15(14)19)10-16(20)17-13-4-2-1-3-12(13)7-8-21-17/h1-6,9,16-17H,7-8,10,20H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine has a molecular weight of 350.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine is sourced from PubChem (CID 105111247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).