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

C16H15BrFN — CID 791409

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(CN2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C16H15BrFN/c17-15-9-12(5-6-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,10-11H2
InChIKeyDNMWXIPHZQBAPD-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.15
Rot. Bonds2

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

2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 791409) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID791409
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(CN2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C16H15BrFN/c17-15-9-12(5-6-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,10-11H2
InChIKeyDNMWXIPHZQBAPD-UHFFFAOYSA-N
XLogP4.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
4-(3,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9838051
2-[4-(4-fluorophenyl)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 127052757
6-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 15885183
7-Bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10514405
(R)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10610273
(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10776652
7-fluoro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 71450609
2-(2-Fluorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 4363558
8-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 12630420
5-Bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 14528785
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 791409) is 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline is Fc1ccc(CN2CCc3ccccc3C2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DNMWXIPHZQBAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-15-9-12(5-6-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 320.21 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 791409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).