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

C17H17BrFNO — CID 82790181

IUPAC1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESNC(CC1OCCc2ccccc21)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFNO/c18-14-9-12(5-6-15(14)19)16(20)10-17-13-4-2-1-3-11(13)7-8-21-17/h1-6,9,16-17H,7-8,10,20H2
InChIKeyDPSRYDBEXTZFSZ-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.29
Rot. Bonds3

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

1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine (PubChem CID 82790181) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
PubChem CID82790181
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESNC(CC1OCCc2ccccc21)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFNO/c18-14-9-12(5-6-15(14)19)16(20)10-17-13-4-2-1-3-11(13)7-8-21-17/h1-6,9,16-17H,7-8,10,20H2
InChIKeyDPSRYDBEXTZFSZ-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-methylsulfanylphenyl)ethanamine
CID 114983745
1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983630
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983770
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
CID 114983768
1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
CID 67555314
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dimethylphenyl)ethanamine
CID 114983739
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-methylfuran-2-yl)ethanamine
CID 114983497
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-fluorophenyl)ethyl]hydrazine
CID 114984506
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
1-(3-bromo-4-fluorophenyl)-2-cycloheptylethanamine
CID 114457720

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine (CID 82790181) is 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine is NC(CC1OCCc2ccccc21)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The InChIKey is DPSRYDBEXTZFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-14-9-12(5-6-15(14)19)16(20)10-17-13-4-2-1-3-11(13)7-8-21-17/h1-6,9,16-17H,7-8,10,20H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine has a molecular weight of 350.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine is sourced from PubChem (CID 82790181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).