5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline

C17H17BrFN — CID 141307686

IUPAC5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(c1ccc(F)cc1)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C17H17BrFN/c1-12(13-5-7-15(19)8-6-13)20-10-9-16-14(11-20)3-2-4-17(16)18/h2-8,12H,9-11H2,1H3
InChIKeyOJPURXYSQGSXOI-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.71
Rot. Bonds2

About 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline

5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 141307686) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID141307686
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(c1ccc(F)cc1)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C17H17BrFN/c1-12(13-5-7-15(19)8-6-13)20-10-9-16-14(11-20)3-2-4-17(16)18/h2-8,12H,9-11H2,1H3
InChIKeyOJPURXYSQGSXOI-UHFFFAOYSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
CID 5067706
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903151
Nox2 inhibitor CPP11G
CID 118718026
(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197496
5-Bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 14528785
5-Bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 12089216
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
(1S,9S,16R)-4,13-dibromo-17-(cyclopropylmethyl)-16-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197495
(1R,8S,10S)-3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718025
N-(3-bromo-4-fluorobenzyl)-N,1-dimethyl-4-piperidinamine
CID 2838199
Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-isopropyl-1-methyl-, iodide
CID 3030258
Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-ethyl-1-methyl-, iodide
CID 3066829

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline (CID 141307686) is 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline is CC(c1ccc(F)cc1)N1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OJPURXYSQGSXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-12(13-5-7-15(19)8-6-13)20-10-9-16-14(11-20)3-2-4-17(16)18/h2-8,12H,9-11H2,1H3.
What are the key properties of 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 334.23 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141307686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).